(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid

C15H22N2O3 — CID 86751008

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)17(3)14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyDQDXUOQAAAIFFR-STQMWFEESA-N
MW278.35 g/mol
LogP1.12
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 86751008) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
PubChem CID86751008
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)17(3)14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyDQDXUOQAAAIFFR-STQMWFEESA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-phenylpropanamide
CID 78985588
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372
(2R)-2-amino-N-(1-cyclopropylethyl)-N-methyl-3-phenylpropanamide
CID 78985501
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536573
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid (CID 86751008) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is DQDXUOQAAAIFFR-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)17(3)14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9,16H2,1-3H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 86751008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).