(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid

C15H19N5O3 — CID 176885026

IUPAC(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)n1cnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H19N5O3/c16-12(14(21)22)8-4-5-9-17-15(23)20-10-18-13(19-20)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,16H2,(H,17,23)(H,21,22)/t12-/m0/s1
InChIKeyMDGFXIVNRZGOMR-LBPRGKRZSA-N
MW317.35 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid

(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid (PubChem CID 176885026) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid
PubChem CID176885026
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)n1cnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H19N5O3/c16-12(14(21)22)8-4-5-9-17-15(23)20-10-18-13(19-20)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,16H2,(H,17,23)(H,21,22)/t12-/m0/s1
InChIKeyMDGFXIVNRZGOMR-LBPRGKRZSA-N
XLogP1.09
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
CID 123804497
2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 138585760
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
6-[(4-acetylpiperazine-1-carbonyl)amino]-2-aminohexanoic acid
CID 130218221
(2S)-2-amino-6-[(2-pyridin-3-ylacetyl)amino]hexanoic acid
CID 14628128
(2S)-2-amino-6-(pentylamino)hexanoic acid;quinoxaline
CID 174469360
2-amino-6-[(3-fluoro-2-oxoazetidine-1-carbonyl)amino]hexanoic acid
CID 169190037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid (CID 176885026) is (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid is N[C@@H](CCCCNC(=O)n1cnc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid?
The InChIKey is MDGFXIVNRZGOMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5O3/c16-12(14(21)22)8-4-5-9-17-15(23)20-10-18-13(19-20)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9,16H2,(H,17,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid?
(2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(3-phenyl-1,2,4-triazole-1-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 176885026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).