(2S)-2-(4-propan-2-ylanilino)propanoic acid

C12H17NO2 — CID 40788300

IUPAC(2S)-2-(4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12(14)15/h4-9,13H,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyHWIZPQFWZZETDV-VIFPVBQESA-N
MW207.27 g/mol
LogP2.69
Rot. Bonds4

About (2S)-2-(4-propan-2-ylanilino)propanoic acid

(2S)-2-(4-propan-2-ylanilino)propanoic acid (PubChem CID 40788300) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-(4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-propan-2-ylanilino)propanoic acid
PubChem CID40788300
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-(4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12(14)15/h4-9,13H,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyHWIZPQFWZZETDV-VIFPVBQESA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
N-propan-2-yl-2-(4-propan-2-ylanilino)propanamide
CID 43084814
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2S)-2-(4-benzoylanilino)propanoic acid
CID 54396122
2-(4-benzoylanilino)propanoic acid
CID 23202897
2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
2-[4-(2-amino-2-oxoethyl)anilino]propanoic acid
CID 66173321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-propan-2-ylanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-propan-2-ylanilino)propanoic acid (CID 40788300) is (2S)-2-(4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-propan-2-ylanilino)propanoic acid is CC(C)c1ccc(N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-propan-2-ylanilino)propanoic acid?
The InChIKey is HWIZPQFWZZETDV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)10-4-6-11(7-5-10)13-9(3)12(14)15/h4-9,13H,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(4-propan-2-ylanilino)propanoic acid?
(2S)-2-(4-propan-2-ylanilino)propanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 40788300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).