(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C12H22N4O5 — CID 101266612

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O5/c1-5(2)9(12(20)21)16-10(18)6(3)15-11(19)7(13)4-8(14)17/h5-7,9H,4,13H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyQEYJFBMTSMLPKZ-ZKWXMUAHSA-N
MW302.33 g/mol
LogP-2.08
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 101266612) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID101266612
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O5/c1-5(2)9(12(20)21)16-10(18)6(3)15-11(19)7(13)4-8(14)17/h5-7,9H,4,13H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyQEYJFBMTSMLPKZ-ZKWXMUAHSA-N
XLogP-2.08
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic 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-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22652412
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22654892
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-methylbutanoic acid
CID 22652236
2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-3-methylbutanoic acid
CID 18223804
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18219282
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 101266612) is (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is QEYJFBMTSMLPKZ-ZKWXMUAHSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-5(2)9(12(20)21)16-10(18)6(3)15-11(19)7(13)4-8(14)17/h5-7,9H,4,13H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t6-,7-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 302.33 g/mol, XLogP of -2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101266612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).