(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid

C12H19N5O8 — CID 175735291

IUPAC(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N5O8/c13-3-8(19)16-5(1-7(14)18)11(23)15-4-9(20)17-6(12(24)25)2-10(21)22/h5-6H,1-4,13H2,(H2,14,18)(H,15,23)(H,16,19)(H,17,20)(H,21,22)(H,24,25)/t5-,6-/m0/s1
InChIKeyMEUPZUKWUCIDBS-WDSKDSINSA-N
MW361.31 g/mol
LogP-4.53
Rot. Bonds11

About (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 175735291) has the molecular formula C12H19N5O8 and a molecular weight of 361.31 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID175735291
Molecular FormulaC12H19N5O8
Molecular Weight361.31 g/mol
Exact Mass361.12
IUPAC Name(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
SMILESNCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N5O8/c13-3-8(19)16-5(1-7(14)18)11(23)15-4-9(20)17-6(12(24)25)2-10(21)22/h5-6H,1-4,13H2,(H2,14,18)(H,15,23)(H,16,19)(H,17,20)(H,21,22)(H,24,25)/t5-,6-/m0/s1
InChIKeyMEUPZUKWUCIDBS-WDSKDSINSA-N
XLogP-4.53
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 5-4.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]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-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18485681
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 162410189
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485694
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18485684
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid (CID 175735291) is (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid is NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is MEUPZUKWUCIDBS-WDSKDSINSA-N. The full InChI is InChI=1S/C12H19N5O8/c13-3-8(19)16-5(1-7(14)18)11(23)15-4-9(20)17-6(12(24)25)2-10(21)22/h5-6H,1-4,13H2,(H2,14,18)(H,15,23)(H,16,19)(H,17,20)(H,21,22)(H,24,25)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 361.31 g/mol, XLogP of -4.53, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 175735291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).