2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid

C18H24N4O7 — CID 13385115

IUPAC2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O7/c19-11(8-10-4-2-1-3-5-10)16(26)21-12(6-7-14(20)23)17(27)22-13(18(28)29)9-15(24)25/h1-5,11-13H,6-9,19H2,(H2,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)
InChIKeySXJGROGVINAYSH-UHFFFAOYSA-N
MW408.41 g/mol
LogP-1.65
Rot. Bonds12

About 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 13385115) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID13385115
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H24N4O7/c19-11(8-10-4-2-1-3-5-10)16(26)21-12(6-7-14(20)23)17(27)22-13(18(28)29)9-15(24)25/h1-5,11-13H,6-9,19H2,(H2,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)
InChIKeySXJGROGVINAYSH-UHFFFAOYSA-N
XLogP-1.65
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]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

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424
(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 10098676
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145457198
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18220761
3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 19952471
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18219099
4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19951328
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22653008

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid (CID 13385115) is 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid is NC(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is SXJGROGVINAYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7/c19-11(8-10-4-2-1-3-5-10)16(26)21-12(6-7-14(20)23)17(27)22-13(18(28)29)9-15(24)25/h1-5,11-13H,6-9,19H2,(H2,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29).
What are the key properties of 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 408.41 g/mol, XLogP of -1.65, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 13385115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).