3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid

C9H17N3O4 — CID 123919208

IUPAC3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
SMILESNCCCC(C=O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C9H17N3O4/c10-3-1-2-6(5-13)12-9(16)7(11)4-8(14)15/h5-7H,1-4,10-11H2,(H,12,16)(H,14,15)
InChIKeyIXJPNVIRLYJCFP-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.79
Rot. Bonds8

About 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 123919208) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
PubChem CID123919208
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
SMILESNCCCC(C=O)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C9H17N3O4/c10-3-1-2-6(5-13)12-9(16)7(11)4-8(14)15/h5-7H,1-4,10-11H2,(H,12,16)(H,14,15)
InChIKeyIXJPNVIRLYJCFP-UHFFFAOYSA-N
XLogP-1.79
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-N-(5-amino-1-oxopentan-2-yl)hexanamide
CID 123833893
(2R)-2,3-diamino-N-[(2S)-6-amino-1-oxohexan-2-yl]propanamide
CID 87430272
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
(2R)-2,3-diamino-N-[(2R)-1-oxohexan-2-yl]propanamide
CID 88560908
(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 54330338
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide
CID 54136273
2,6-diamino-N-[2-[(6-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]hexanamide
CID 169185476
(3S)-3-amino-4-[[(1S)-3-amino-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175825996
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid (CID 123919208) is 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid is NCCCC(C=O)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is IXJPNVIRLYJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c10-3-1-2-6(5-13)12-9(16)7(11)4-8(14)15/h5-7H,1-4,10-11H2,(H,12,16)(H,14,15).
What are the key properties of 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 123919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).