(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C28H43N5O8S — CID 10145572

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C28H43N5O8S/c1-5-16(2)23(28(40)41)33-27(39)21(15-18-9-7-6-8-10-18)32-26(38)20(11-12-22(34)35)31-24(36)17(3)30-25(37)19(29)13-14-42-4/h6-10,16-17,19-21,23H,5,11-15,29H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,39)(H,34,35)(H,40,41)/t16-,17-,19-,20-,21-,23-/m0/s1
InChIKeyUCIODDVUUAHTFX-RLSQPJRHSA-N
MW609.75 g/mol
LogP0.26
Rot. Bonds19

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 10145572) has the molecular formula C28H43N5O8S and a molecular weight of 609.75 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID10145572
Molecular FormulaC28H43N5O8S
Molecular Weight609.75 g/mol
Exact Mass609.28
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C28H43N5O8S/c1-5-16(2)23(28(40)41)33-27(39)21(15-18-9-7-6-8-10-18)32-26(38)20(11-12-22(34)35)31-24(36)17(3)30-25(37)19(29)13-14-42-4/h6-10,16-17,19-21,23H,5,11-15,29H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,39)(H,34,35)(H,40,41)/t16-,17-,19-,20-,21-,23-/m0/s1
InChIKeyUCIODDVUUAHTFX-RLSQPJRHSA-N
XLogP0.26
TPSA217.02 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 50.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 19998967
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19998987
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998808
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19998189
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18742411
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19997397
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18299786
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 45486277

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 10145572) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is UCIODDVUUAHTFX-RLSQPJRHSA-N. The full InChI is InChI=1S/C28H43N5O8S/c1-5-16(2)23(28(40)41)33-27(39)21(15-18-9-7-6-8-10-18)32-26(38)20(11-12-22(34)35)31-24(36)17(3)30-25(37)19(29)13-14-42-4/h6-10,16-17,19-21,23H,5,11-15,29H2,1-4H3,(H,30,37)(H,31,36)(H,32,38)(H,33,39)(H,34,35)(H,40,41)/t16-,17-,19-,20-,21-,23-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 609.75 g/mol, XLogP of 0.26, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10145572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).