5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid

C11H17N3O7 — CID 137398829

IUPAC5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)NC(CCC=O)C(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O7/c12-8(16)4-3-7(10(19)20)14-11(21)13-6(9(17)18)2-1-5-15/h5-7H,1-4H2,(H2,12,16)(H,17,18)(H,19,20)(H2,13,14,21)
InChIKeyUTBFVPLQEVZKGI-UHFFFAOYSA-N
MW303.27 g/mol
LogP-1.56
Rot. Bonds10

About 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid

5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid (PubChem CID 137398829) has the molecular formula C11H17N3O7 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid
PubChem CID137398829
Molecular FormulaC11H17N3O7
Molecular Weight303.27 g/mol
Exact Mass303.11
IUPAC Name5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)NC(CCC=O)C(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O7/c12-8(16)4-3-7(10(19)20)14-11(21)13-6(9(17)18)2-1-5-15/h5-7H,1-4H2,(H2,12,16)(H,17,18)(H,19,20)(H2,13,14,21)
InChIKeyUTBFVPLQEVZKGI-UHFFFAOYSA-N
XLogP-1.56
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
(2R)-5-amino-2-(1-methoxypropan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107830456
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
5-amino-2-(tert-butylcarbamoylamino)-5-oxopentanoic acid
CID 43210526
(2R)-5-amino-2-(2-chloroprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 107831097
(2S)-5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 104940138
5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 114618020

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid (CID 137398829) is 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)NC(CCC=O)C(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid?
The InChIKey is UTBFVPLQEVZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O7/c12-8(16)4-3-7(10(19)20)14-11(21)13-6(9(17)18)2-1-5-15/h5-7H,1-4H2,(H2,12,16)(H,17,18)(H,19,20)(H2,13,14,21).
What are the key properties of 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid?
5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid has a molecular weight of 303.27 g/mol, XLogP of -1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 137398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).