(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid

C15H22N2O3 — CID 10850225

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17-12(15(19)20)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyYUQOQVDOZQYGIY-STQMWFEESA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid (PubChem CID 10850225) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
PubChem CID10850225
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17-12(15(19)20)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyYUQOQVDOZQYGIY-STQMWFEESA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid (CID 10850225) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is YUQOQVDOZQYGIY-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17-12(15(19)20)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.17, 7 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-methylbutanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10850225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).