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

C24H36N4O7S — CID 19997784

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H36N4O7S/c1-14(2)11-17(26-21(31)16(25)9-10-36-3)22(32)27-18(12-15-7-5-4-6-8-15)23(33)28-19(24(34)35)13-20(29)30/h4-8,14,16-19H,9-13,25H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35)
InChIKeyIHVBTJFNRFAKLI-UHFFFAOYSA-N
MW524.64 g/mol
LogP0.37
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 19997784) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID19997784
Molecular FormulaC24H36N4O7S
Molecular Weight524.64 g/mol
Exact Mass524.23
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C24H36N4O7S/c1-14(2)11-17(26-21(31)16(25)9-10-36-3)22(32)27-18(12-15-7-5-4-6-8-15)23(33)28-19(24(34)35)13-20(29)30/h4-8,14,16-19H,9-13,25H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35)
InChIKeyIHVBTJFNRFAKLI-UHFFFAOYSA-N
XLogP0.37
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19997795
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19998948
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18251933
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 67548449
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22657078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 19997784) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is IHVBTJFNRFAKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-14(2)11-17(26-21(31)16(25)9-10-36-3)22(32)27-18(12-15-7-5-4-6-8-15)23(33)28-19(24(34)35)13-20(29)30/h4-8,14,16-19H,9-13,25H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 524.64 g/mol, XLogP of 0.37, 16 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]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 19997784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).