(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid

C12H19N5O4 — CID 104871726

IUPAC(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
SMILESCCC(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H19N5O4/c1-2-7(10-14-5-6-15-10)16-12(21)17-8(11(19)20)3-4-9(13)18/h5-8H,2-4H2,1H3,(H2,13,18)(H,14,15)(H,19,20)(H2,16,17,21)/t7?,8-/m0/s1
InChIKeyQLLBWQDWGMINJN-MQWKRIRWSA-N
MW297.31 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 104871726) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
PubChem CID104871726
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
SMILESCCC(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ncc[nH]1
InChIInChI=1S/C12H19N5O4/c1-2-7(10-14-5-6-15-10)16-12(21)17-8(11(19)20)3-4-9(13)18/h5-8H,2-4H2,1H3,(H2,13,18)(H,14,15)(H,19,20)(H2,16,17,21)/t7?,8-/m0/s1
InChIKeyQLLBWQDWGMINJN-MQWKRIRWSA-N
XLogP-0.12
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2S)-5-amino-2-(butan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61189349
(2S)-5-amino-2-(3-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61465945
(2R)-2-amino-N-[1-(1H-imidazol-2-yl)propyl]-2-phenylacetamide
CID 104871611
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
5-amino-5-oxo-2-(1,2,4-triazin-3-ylcarbamoylamino)pentanoic acid
CID 114388732
(2R)-5-amino-2-(1-methoxybutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107830928
(2R)-5-amino-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107831147
2,2-bis[1-(1H-imidazol-2-yl)propyl]hexanediamide
CID 175694699
5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
(2R)-5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 107831031

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid (CID 104871726) is (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid is CCC(NC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ncc[nH]1.
What is the InChIKey of (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is QLLBWQDWGMINJN-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-7(10-14-5-6-15-10)16-12(21)17-8(11(19)20)3-4-9(13)18/h5-8H,2-4H2,1H3,(H2,13,18)(H,14,15)(H,19,20)(H2,16,17,21)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.12, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 104871726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).