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

C17H23BrN2O4 — CID 119363861

IUPAC(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O4/c1-10(2)8-15(17(23)24)20-16(22)9-14(19-11(3)21)12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14?,15-/m1/s1
InChIKeyOGAGOPRBFUEJFT-YSSOQSIOSA-N
MW399.29 g/mol
LogP2.63
Rot. Bonds8

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

(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 119363861) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID119363861
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O4/c1-10(2)8-15(17(23)24)20-16(22)9-14(19-11(3)21)12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14?,15-/m1/s1
InChIKeyOGAGOPRBFUEJFT-YSSOQSIOSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670
(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
3-acetamido-N-[1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 55717227
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid (CID 119363861) is (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid is CC(=O)NC(CC(=O)N[C@H](CC(C)C)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is OGAGOPRBFUEJFT-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-10(2)8-15(17(23)24)20-16(22)9-14(19-11(3)21)12-4-6-13(18)7-5-12/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14?,15-/m1/s1.
What are the key properties of (2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 399.29 g/mol, XLogP of 2.63, 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-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).