methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate

C21H18BrNO3 — CID 20624242

IUPACmethyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C21H18BrNO3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13H2,1H3,(H,23,24)
InChIKeyMBWXBOLANYRGPG-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate

methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 20624242) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID20624242
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C21H18BrNO3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13H2,1H3,(H,23,24)
InChIKeyMBWXBOLANYRGPG-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
CID 59949316
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
CID 20624248
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
CID 59949005
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 17177987
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
CID 59949377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate (CID 20624242) is methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is MBWXBOLANYRGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13H2,1H3,(H,23,24).
What are the key properties of methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 412.28 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 20624242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).