(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

C10H16N6O4 — CID 64519063

IUPAC(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)n[nH]1
InChIInChI=1S/C10H16N6O4/c1-5-12-8(15-14-5)4-16(2)10(20)13-6(9(18)19)3-7(11)17/h6H,3-4H2,1-2H3,(H2,11,17)(H,13,20)(H,18,19)(H,12,14,15)/t6-/m0/s1
InChIKeyMZYFHQLTAONNJA-LURJTMIESA-N
MW284.28 g/mol
LogP-1.42
Rot. Bonds6

About (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 64519063) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
PubChem CID64519063
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCc1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)n[nH]1
InChIInChI=1S/C10H16N6O4/c1-5-12-8(15-14-5)4-16(2)10(20)13-6(9(18)19)3-7(11)17/h6H,3-4H2,1-2H3,(H2,11,17)(H,13,20)(H,18,19)(H,12,14,15)/t6-/m0/s1
InChIKeyMZYFHQLTAONNJA-LURJTMIESA-N
XLogP-1.42
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-5-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830936
(2R)-4-amino-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107827210
3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 64512274
2-[methyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 64517516
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64519599
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094
3-amino-3-hydroxyimino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 77045913
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
4-amino-2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61193149

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (CID 64519063) is (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is Cc1nc(CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)n[nH]1.
What is the InChIKey of (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is MZYFHQLTAONNJA-LURJTMIESA-N. The full InChI is InChI=1S/C10H16N6O4/c1-5-12-8(15-14-5)4-16(2)10(20)13-6(9(18)19)3-7(11)17/h6H,3-4H2,1-2H3,(H2,11,17)(H,13,20)(H,18,19)(H,12,14,15)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 284.28 g/mol, XLogP of -1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64519063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).