(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid

C15H22N2O3 — CID 61174366

IUPAC(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-11(14(19)20)9-10-7-5-4-6-8-10/h4-8,11-12H,9,16H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyDRWPDHRJBJGXRV-NWDGAFQWSA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 61174366) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID61174366
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-11(14(19)20)9-10-7-5-4-6-8-10/h4-8,11-12H,9,16H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyDRWPDHRJBJGXRV-NWDGAFQWSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethylbutanamide
CID 21062343
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid (CID 61174366) is (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DRWPDHRJBJGXRV-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)12(16)13(18)17-11(14(19)20)9-10-7-5-4-6-8-10/h4-8,11-12H,9,16H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 61174366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).