(2S)-2-(3-methylanilino)pentanoic acid

C12H17NO2 — CID 40788448

IUPAC(2S)-2-(3-methylanilino)pentanoic acid
SMILESCCC[C@H](Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-5-11(12(14)15)13-10-7-4-6-9(2)8-10/h4,6-8,11,13H,3,5H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNIGPTZANIBHQAE-NSHDSACASA-N
MW207.27 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-(3-methylanilino)pentanoic acid

(2S)-2-(3-methylanilino)pentanoic acid (PubChem CID 40788448) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-(3-methylanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylanilino)pentanoic acid
PubChem CID40788448
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-(3-methylanilino)pentanoic acid
SMILESCCC[C@H](Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-3-5-11(12(14)15)13-10-7-4-6-9(2)8-10/h4,6-8,11,13H,3,5H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyNIGPTZANIBHQAE-NSHDSACASA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylanilino)heptanoic acid
CID 54890661
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
(2S)-2-anilinopentanoic acid
CID 22847649
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
2-[3-(dimethylamino)anilino]pentanoic acid
CID 83041129
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylanilino)pentanoic acid?
The IUPAC name of (2S)-2-(3-methylanilino)pentanoic acid (CID 40788448) is (2S)-2-(3-methylanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-methylanilino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-methylanilino)pentanoic acid is CCC[C@H](Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylanilino)pentanoic acid?
The InChIKey is NIGPTZANIBHQAE-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-5-11(12(14)15)13-10-7-4-6-9(2)8-10/h4,6-8,11,13H,3,5H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-methylanilino)pentanoic acid?
(2S)-2-(3-methylanilino)pentanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylanilino)pentanoic acid is sourced from PubChem (CID 40788448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).