methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate

C14H18BrNO3 — CID 40570434

IUPACmethyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyMQCSTZDDQJIRIX-GFCCVEGCSA-N
MW328.21 g/mol
LogP2.77
Rot. Bonds5

About methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate

methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate (PubChem CID 40570434) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
PubChem CID40570434
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyMQCSTZDDQJIRIX-GFCCVEGCSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
CID 163583328
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate (CID 40570434) is methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(Br)c1.
What is the InChIKey of methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
The InChIKey is MQCSTZDDQJIRIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate has a molecular weight of 328.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 40570434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).