(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid

C14H16Cl2N4O2 — CID 120510624

IUPAC(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C14H16Cl2N4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)11-5-3-4-10(15)12(11)16/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNJOMLHSGPRFENV-ZDUSSCGKSA-N
MW343.21 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120510624) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
PubChem CID120510624
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Name(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O
InChIInChI=1S/C14H16Cl2N4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)11-5-3-4-10(15)12(11)16/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNJOMLHSGPRFENV-ZDUSSCGKSA-N
XLogP2.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
CID 139020965
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl-ethylamino]propan-1-ol
CID 167808709
2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
CID 114777897
N-[[1-(2-ethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66206254
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510027
(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510866
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid (CID 120510624) is (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1cn(-c2cccc(Cl)c2Cl)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is NJOMLHSGPRFENV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)11-5-3-4-10(15)12(11)16/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 343.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).