(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid

C14H19ClFNO2 — CID 122100189

IUPAC(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-3-9(2)13(14(18)19)17-8-7-10-11(15)5-4-6-12(10)16/h4-6,9,13,17H,3,7-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyDXQGAYHHPGTZRL-ZANVPECISA-N
MW287.76 g/mol
LogP3.11
Rot. Bonds7

About (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid

(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid (PubChem CID 122100189) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid
PubChem CID122100189
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-3-9(2)13(14(18)19)17-8-7-10-11(15)5-4-6-12(10)16/h4-6,9,13,17H,3,7-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyDXQGAYHHPGTZRL-ZANVPECISA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100183
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid (CID 122100189) is (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid?
The InChIKey is DXQGAYHHPGTZRL-ZANVPECISA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-3-9(2)13(14(18)19)17-8-7-10-11(15)5-4-6-12(10)16/h4-6,9,13,17H,3,7-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid has a molecular weight of 287.76 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122100189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).