(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid

C11H18N6O4 — CID 80683623

IUPAC(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESCn1cnc(CCNC(=O)N[C@@H](CCC(N)=O)C(=O)O)n1
InChIInChI=1S/C11H18N6O4/c1-17-6-14-9(16-17)4-5-13-11(21)15-7(10(19)20)2-3-8(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,19,20)(H2,13,15,21)/t7-/m0/s1
InChIKeyXQECRDAIBZIDKB-ZETCQYMHSA-N
MW298.30 g/mol
LogP-1.62
Rot. Bonds8

About (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 80683623) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
PubChem CID80683623
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
SMILESCn1cnc(CCNC(=O)N[C@@H](CCC(N)=O)C(=O)O)n1
InChIInChI=1S/C11H18N6O4/c1-17-6-14-9(16-17)4-5-13-11(21)15-7(10(19)20)2-3-8(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,19,20)(H2,13,15,21)/t7-/m0/s1
InChIKeyXQECRDAIBZIDKB-ZETCQYMHSA-N
XLogP-1.62
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106404544
(2R)-5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106420382
(2R)-5-amino-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107831193
(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
5-amino-5-oxo-2-(2-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61204807
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 82012877
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
(2S)-5-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 65231156
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid (CID 80683623) is (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid is Cn1cnc(CCNC(=O)N[C@@H](CCC(N)=O)C(=O)O)n1.
What is the InChIKey of (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is XQECRDAIBZIDKB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N6O4/c1-17-6-14-9(16-17)4-5-13-11(21)15-7(10(19)20)2-3-8(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,19,20)(H2,13,15,21)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 298.30 g/mol, XLogP of -1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 80683623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).