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

C18H20BrNO3 — CID 59949005

IUPACmethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
SMILESCCCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C18H20BrNO3/c1-3-4-9-16(18(22)23-2)20-17(21)14-10-11-15(19)13-8-6-5-7-12(13)14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyUCLHUDAAHKGASI-INIZCTEOSA-N
MW378.27 g/mol
LogP4.06
Rot. Bonds6

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

methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate (PubChem CID 59949005) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
PubChem CID59949005
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Namemethyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate
SMILESCCCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC
InChIInChI=1S/C18H20BrNO3/c1-3-4-9-16(18(22)23-2)20-17(21)14-10-11-15(19)13-8-6-5-7-12(13)14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyUCLHUDAAHKGASI-INIZCTEOSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate (CID 59949005) is methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate is CCCC[C@H](NC(=O)c1ccc(Br)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate?
The InChIKey is UCLHUDAAHKGASI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-3-4-9-16(18(22)23-2)20-17(21)14-10-11-15(19)13-8-6-5-7-12(13)14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate?
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]hexanoate has a molecular weight of 378.27 g/mol, XLogP of 4.06, 6 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]hexanoate is sourced from PubChem (CID 59949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).