methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate

C18H24BrNO4 — CID 59949375

IUPACmethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C18H24BrNO4/c1-23-16-11-13(8-9-14(16)19)17(21)20-15(18(22)24-2)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyYRXMPBKIFOCKGL-HNNXBMFYSA-N
MW398.30 g/mol
LogP3.70
Rot. Bonds6

About methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate

methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate (PubChem CID 59949375) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
PubChem CID59949375
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Namemethyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C18H24BrNO4/c1-23-16-11-13(8-9-14(16)19)17(21)20-15(18(22)24-2)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyYRXMPBKIFOCKGL-HNNXBMFYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
CID 62407763
N-(2-amino-1-cyclopentylethyl)-3-bromo-4-methoxybenzamide
CID 106737408
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
CID 11168269
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate (CID 59949375) is methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)c(OC)c1.
What is the InChIKey of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate?
The InChIKey is YRXMPBKIFOCKGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-23-16-11-13(8-9-14(16)19)17(21)20-15(18(22)24-2)10-12-6-4-3-5-7-12/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate?
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate has a molecular weight of 398.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 59949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).