(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid

C14H22N2O2 — CID 67703276

IUPAC(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@@H](C(=O)O)N(N)C(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-4-11-5-7-12(8-6-11)9-13(14(17)18)16(15)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyHPTICLFRLZBYCR-ZDUSSCGKSA-N
MW250.34 g/mol
LogP1.83
Rot. Bonds6

About (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid

(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid (PubChem CID 67703276) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid
PubChem CID67703276
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C[C@@H](C(=O)O)N(N)C(C)C)cc1
InChIInChI=1S/C14H22N2O2/c1-4-11-5-7-12(8-6-11)9-13(14(17)18)16(15)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyHPTICLFRLZBYCR-ZDUSSCGKSA-N
XLogP1.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-amino-3-(4-ethylphenyl)-N-methylpropanehydrazide
CID 116849043
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
CID 124746692
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
CID 100552636
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid (CID 67703276) is (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid is CCc1ccc(C[C@@H](C(=O)O)N(N)C(C)C)cc1.
What is the InChIKey of (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid?
The InChIKey is HPTICLFRLZBYCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-11-5-7-12(8-6-11)9-13(14(17)18)16(15)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid?
(2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino(propan-2-yl)amino]-3-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 67703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).