[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium

C16H25BrN3O3+ — CID 9001563

IUPAC[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrN3O3/c1-5-10(2)19-16(22)20-15(21)9-18-11(3)12-6-7-14(23-4)13(17)8-12/h6-8,10-11,18H,5,9H2,1-4H3,(H2,19,20,21,22)/p+1/t10-,11+/m1/s1
InChIKeyBGXHIHSQMNPTHA-MNOVXSKESA-O
MW387.30 g/mol
LogP1.71
Rot. Bonds7

About [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium (PubChem CID 9001563) has the molecular formula C16H25BrN3O3+ and a molecular weight of 387.30 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
PubChem CID9001563
Molecular FormulaC16H25BrN3O3+
Molecular Weight387.30 g/mol
Exact Mass386.11
IUPAC Name[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C16H24BrN3O3/c1-5-10(2)19-16(22)20-15(21)9-18-11(3)12-6-7-14(23-4)13(17)8-12/h6-8,10-11,18H,5,9H2,1-4H3,(H2,19,20,21,22)/p+1/t10-,11+/m1/s1
InChIKeyBGXHIHSQMNPTHA-MNOVXSKESA-O
XLogP1.71
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001565
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-methylbutylcarbamoylamino)-2-oxoethyl]azanium
CID 9001450
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9001571
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897926
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium (CID 9001563) is [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium is CC[C@@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(OC)c(Br)c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium?
The InChIKey is BGXHIHSQMNPTHA-MNOVXSKESA-O. The full InChI is InChI=1S/C16H24BrN3O3/c1-5-10(2)19-16(22)20-15(21)9-18-11(3)12-6-7-14(23-4)13(17)8-12/h6-8,10-11,18H,5,9H2,1-4H3,(H2,19,20,21,22)/p+1/t10-,11+/m1/s1.
What are the key properties of [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium?
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium has a molecular weight of 387.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 9001563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).