2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

C24H38N4O6S — CID 19997397

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H38N4O6S/c1-5-14(2)19(27-21(30)17(25)11-12-35-4)23(32)26-18(13-16-9-7-6-8-10-16)22(31)28-20(15(3)29)24(33)34/h6-10,14-15,17-20,29H,5,11-13,25H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
InChIKeyQOUPNGCPZFFJCZ-UHFFFAOYSA-N
MW510.66 g/mol
LogP0.28
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19997397) has the molecular formula C24H38N4O6S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19997397
Molecular FormulaC24H38N4O6S
Molecular Weight510.66 g/mol
Exact Mass510.25
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C24H38N4O6S/c1-5-14(2)19(27-21(30)17(25)11-12-35-4)23(32)26-18(13-16-9-7-6-8-10-16)22(31)28-20(15(3)29)24(33)34/h6-10,14-15,17-20,29H,5,11-13,25H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34)
InChIKeyQOUPNGCPZFFJCZ-UHFFFAOYSA-N
XLogP0.28
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

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-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 19998967
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997385
(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
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998808
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-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748964
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19998854
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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18750156
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (CID 19997397) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QOUPNGCPZFFJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6S/c1-5-14(2)19(27-21(30)17(25)11-12-35-4)23(32)26-18(13-16-9-7-6-8-10-16)22(31)28-20(15(3)29)24(33)34/h6-10,14-15,17-20,29H,5,11-13,25H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 510.66 g/mol, XLogP of 0.28, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19997397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).