(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid

C11H19N5O3 — CID 107146183

IUPAC(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15)/t8-/m0/s1
InChIKeyOWKNECQDARYOKH-QMMMGPOBSA-N
MW269.30 g/mol
LogP0.59
Rot. Bonds7

About (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid

(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid (PubChem CID 107146183) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
PubChem CID107146183
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15)/t8-/m0/s1
InChIKeyOWKNECQDARYOKH-QMMMGPOBSA-N
XLogP0.59
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
(2S)-2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
CID 103832073
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64518111
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64702082
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 113308290
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942
2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
CID 61198544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid (CID 107146183) is (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)Cc1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
The InChIKey is OWKNECQDARYOKH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-4-5-8(10(17)18)14-11(19)16(2)6-9-12-7-13-15-9/h7-8H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H,12,13,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid?
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107146183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).