(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid

C13H20N2O2 — CID 172529241

IUPAC(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CC[C@H](N)C(=O)O)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-10(2)15(9-8-12(14)13(16)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyYHFFXTKGZUSYPA-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.70
Rot. Bonds6

About (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid

(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid (PubChem CID 172529241) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
PubChem CID172529241
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CC[C@H](N)C(=O)O)c1ccccc1
InChIInChI=1S/C13H20N2O2/c1-10(2)15(9-8-12(14)13(16)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyYHFFXTKGZUSYPA-LBPRGKRZSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
2-(N-propan-2-ylanilino)ethane-1,1,1-triol
CID 54242870
2-amino-4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 63054175
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
CID 166748454
1-N,3-N-bis(3-methylbutyl)-1-N,3-N-di(propan-2-yl)benzene-1,3-diamine
CID 135274435
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-5-(dibenzylamino)-5-oxopentanoic acid
CID 69304908
2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid (CID 172529241) is (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid is CC(C)N(CC[C@H](N)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid?
The InChIKey is YHFFXTKGZUSYPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)15(9-8-12(14)13(16)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid?
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 172529241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).