(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid

C17H24N2O4 — CID 119363670

IUPAC(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)10-14(18-12(3)20)13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14?,15-/m1/s1
InChIKeyMJOCTXLTIWYHJL-YSSOQSIOSA-N
MW320.39 g/mol
LogP1.87
Rot. Bonds8

About (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid

(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid (PubChem CID 119363670) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
PubChem CID119363670
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)10-14(18-12(3)20)13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14?,15-/m1/s1
InChIKeyMJOCTXLTIWYHJL-YSSOQSIOSA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
3-acetamido-N-(6-methylheptan-2-yl)-3-phenylpropanamide
CID 78781741
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 8750784
(3R)-3-acetamido-N-[(2R)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 94816352
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
3-acetamido-N-(4-hydroxy-2-methylpentyl)-3-phenylpropanamide
CID 111447233
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid (CID 119363670) is (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid is CC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is MJOCTXLTIWYHJL-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)10-14(18-12(3)20)13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t14?,15-/m1/s1.
What are the key properties of (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).