methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate

C17H18BrNO3 — CID 59949316

IUPACmethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
SMILESCCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18BrNO3/c1-3-6-15(17(21)22-2)19-16(20)13-9-10-14(18)12-8-5-4-7-11(12)13/h4-5,7-10,15H,3,6H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyQQBGSUXJUILPRY-HNNXBMFYSA-N
MW364.24 g/mol
LogP3.67
Rot. Bonds5

About methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate

methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate (PubChem CID 59949316) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
PubChem CID59949316
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Namemethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
SMILESCCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C17H18BrNO3/c1-3-6-15(17(21)22-2)19-16(20)13-9-10-14(18)12-8-5-4-7-11(12)13/h4-5,7-10,15H,3,6H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyQQBGSUXJUILPRY-HNNXBMFYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
CID 20624248
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
CID 59949005
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl 2-[(2-chloro-3-methylbenzoyl)amino]pentanoate
CID 176962244
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate (CID 59949316) is methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate is CCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate?
The InChIKey is QQBGSUXJUILPRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-3-6-15(17(21)22-2)19-16(20)13-9-10-14(18)12-8-5-4-7-11(12)13/h4-5,7-10,15H,3,6H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate?
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate has a molecular weight of 364.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 59949316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).