(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C20H31N3O4S — CID 145456975

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O4S/c1-4-13(2)17(23-18(24)15(21)10-11-28-3)19(25)22-16(20(26)27)12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15-,16-,17-/m0/s1
InChIKeyORRNBLTZBBESPN-HJWJTTGWSA-N
MW409.55 g/mol
LogP1.41
Rot. Bonds12

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 145456975) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID145456975
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31N3O4S/c1-4-13(2)17(23-18(24)15(21)10-11-28-3)19(25)22-16(20(26)27)12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15-,16-,17-/m0/s1
InChIKeyORRNBLTZBBESPN-HJWJTTGWSA-N
XLogP1.41
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997385
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19998987
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19997397
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19997392
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-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998808
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19997389
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18312037
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10197568
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 145456975) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ORRNBLTZBBESPN-HJWJTTGWSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-13(2)17(23-18(24)15(21)10-11-28-3)19(25)22-16(20(26)27)12-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12,21H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 409.55 g/mol, XLogP of 1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 145456975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).