(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid

C12H16ClNO2 — CID 67215463

IUPAC(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
SMILESCCC(c1ccc(Cl)c(N)c1)[C@H](C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-3-9(7(2)12(15)16)8-4-5-10(13)11(14)6-8/h4-7,9H,3,14H2,1-2H3,(H,15,16)/t7-,9?/m0/s1
InChIKeyYULYIWFGKAPIKJ-JAVCKPHESA-N
MW241.72 g/mol
LogP3.14
Rot. Bonds4

About (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid

(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid (PubChem CID 67215463) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
PubChem CID67215463
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
SMILESCCC(c1ccc(Cl)c(N)c1)[C@H](C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-3-9(7(2)12(15)16)8-4-5-10(13)11(14)6-8/h4-7,9H,3,14H2,1-2H3,(H,15,16)/t7-,9?/m0/s1
InChIKeyYULYIWFGKAPIKJ-JAVCKPHESA-N
XLogP3.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
5-(1-aminopropyl)-2-chloroaniline
CID 67750170
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
3-amino-4-chloro-N-methyl-N-(2-methylbutyl)benzamide
CID 43295327
5-(1-aminopropan-2-yl)-2-chloroaniline
CID 84659886
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
3-amino-4-chloro-N-(2-methylpropyl)-N-pentan-3-ylbenzamide
CID 79483264
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
1-(3-amino-4-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 116552334
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
4-(3-amino-4-chlorophenyl)-4-hydroxy-N,N-dimethylbutanamide
CID 82120602

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid?
The IUPAC name of (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid (CID 67215463) is (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid?
The canonical SMILES for (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid is CCC(c1ccc(Cl)c(N)c1)[C@H](C)C(=O)O.
What is the InChIKey of (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid?
The InChIKey is YULYIWFGKAPIKJ-JAVCKPHESA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-9(7(2)12(15)16)8-4-5-10(13)11(14)6-8/h4-7,9H,3,14H2,1-2H3,(H,15,16)/t7-,9?/m0/s1.
What are the key properties of (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid?
(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid is sourced from PubChem (CID 67215463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).