(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid

C14H23N3O7 — CID 90455527

IUPAC(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC)C(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O7/c1-3-10(18)16-8(13(21)22)5-7-12(20)17-9(14(23)24)4-6-11(19)15-2/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t8-,9?/m0/s1
InChIKeyDYDZISNCQVNTFI-IENPIDJESA-N
MW345.35 g/mol
LogP-1.16
Rot. Bonds11

About (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid

(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid (PubChem CID 90455527) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
PubChem CID90455527
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC)C(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O7/c1-3-10(18)16-8(13(21)22)5-7-12(20)17-9(14(23)24)4-6-11(19)15-2/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t8-,9?/m0/s1
InChIKeyDYDZISNCQVNTFI-IENPIDJESA-N
XLogP-1.16
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic 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

(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
CID 176567888
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 137425847
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid (CID 90455527) is (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid is CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid?
The InChIKey is DYDZISNCQVNTFI-IENPIDJESA-N. The full InChI is InChI=1S/C14H23N3O7/c1-3-10(18)16-8(13(21)22)5-7-12(20)17-9(14(23)24)4-6-11(19)15-2/h8-9H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t8-,9?/m0/s1.
What are the key properties of (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid?
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid has a molecular weight of 345.35 g/mol, XLogP of -1.16, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 90455527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).