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

C15H18Cl2N4O2 — CID 120510866

IUPAC(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C15H18Cl2N4O2/c1-9(2)5-14(15(22)23)18-7-10-8-21(20-19-10)11-3-4-12(16)13(17)6-11/h3-4,6,8-9,14,18H,5,7H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyVLFDJKWDTMJWTR-AWEZNQCLSA-N
MW357.24 g/mol
LogP3.16
Rot. Bonds7

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

(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid (PubChem CID 120510866) has the molecular formula C15H18Cl2N4O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
PubChem CID120510866
Molecular FormulaC15H18Cl2N4O2
Molecular Weight357.24 g/mol
Exact Mass356.08
IUPAC Name(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C15H18Cl2N4O2/c1-9(2)5-14(15(22)23)18-7-10-8-21(20-19-10)11-3-4-12(16)13(17)6-11/h3-4,6,8-9,14,18H,5,7H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyVLFDJKWDTMJWTR-AWEZNQCLSA-N
XLogP3.16
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510027
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120510303
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methyl-methylamino]propanoic acid
CID 122036737
(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120511786
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
CID 146424923
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
CID 100706851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid (CID 120510866) is (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is VLFDJKWDTMJWTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2/c1-9(2)5-14(15(22)23)18-7-10-8-21(20-19-10)11-3-4-12(16)13(17)6-11/h3-4,6,8-9,14,18H,5,7H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid?
(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 357.24 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120510866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).