2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C12H22N4O7 — CID 18223915

IUPAC2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(18)9(12(22)23)16-11(21)7(2-3-8(14)19)15-10(20)6(13)4-17/h5-7,9,17-18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,21)(H,22,23)
InChIKeyKJMOINFQVCCSDX-UHFFFAOYSA-N
MW334.33 g/mol
LogP-3.99
Rot. Bonds10

About 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18223915) has the molecular formula C12H22N4O7 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18223915
Molecular FormulaC12H22N4O7
Molecular Weight334.33 g/mol
Exact Mass334.15
IUPAC Name2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C12H22N4O7/c1-5(18)9(12(22)23)16-11(21)7(2-3-8(14)19)15-10(20)6(13)4-17/h5-7,9,17-18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,21)(H,22,23)
InChIKeyKJMOINFQVCCSDX-UHFFFAOYSA-N
XLogP-3.99
TPSA205.07 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic 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

4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265151
4-amino-5-[[5-amino-1-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264912
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19999654
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22700885
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18743229
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881
5-amino-2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18743506
5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654389
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22704845
3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18223857
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147567

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 18223915) is 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KJMOINFQVCCSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O7/c1-5(18)9(12(22)23)16-11(21)7(2-3-8(14)19)15-10(20)6(13)4-17/h5-7,9,17-18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,21)(H,22,23).
What are the key properties of 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 334.33 g/mol, XLogP of -3.99, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18223915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).