(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid

C16H24N2O3 — CID 104983349

IUPAC(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11(2)10-13(17)15(19)18-14(16(20)21)9-8-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyQDTGKBQCABJCRH-KGLIPLIRSA-N
MW292.38 g/mol
LogP1.56
Rot. Bonds8

About (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid (PubChem CID 104983349) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
PubChem CID104983349
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11(2)10-13(17)15(19)18-14(16(20)21)9-8-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyQDTGKBQCABJCRH-KGLIPLIRSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
CID 155171198
(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 166830182
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22704961
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid (CID 104983349) is (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid is CC(C)C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is QDTGKBQCABJCRH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)10-13(17)15(19)18-14(16(20)21)9-8-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,18,19)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).