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

C22H30N4O9S — CID 18251933

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O9S/c1-36-8-7-14(20(32)26-16(22(34)35)11-18(29)30)24-21(33)15(9-12-5-3-2-4-6-12)25-19(31)13(23)10-17(27)28/h2-6,13-16H,7-11,23H2,1H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyDLLZRARODBUVDW-UHFFFAOYSA-N
MW526.57 g/mol
LogP-1.20
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 18251933) has the molecular formula C22H30N4O9S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID18251933
Molecular FormulaC22H30N4O9S
Molecular Weight526.57 g/mol
Exact Mass526.17
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O9S/c1-36-8-7-14(20(32)26-16(22(34)35)11-18(29)30)24-21(33)15(9-12-5-3-2-4-6-12)25-19(31)13(23)10-17(27)28/h2-6,13-16H,7-11,23H2,1H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35)
InChIKeyDLLZRARODBUVDW-UHFFFAOYSA-N
XLogP-1.20
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18251941
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251568
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
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251668
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18489722
4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18307123
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 19998682
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 18251933) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is DLLZRARODBUVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O9S/c1-36-8-7-14(20(32)26-16(22(34)35)11-18(29)30)24-21(33)15(9-12-5-3-2-4-6-12)25-19(31)13(23)10-17(27)28/h2-6,13-16H,7-11,23H2,1H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 526.57 g/mol, XLogP of -1.20, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18251933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).