methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate

C14H19BrN2O4 — CID 9001749

IUPACmethyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)N[C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-8(10-5-6-12(20-3)11(15)7-10)16-9(2)13(18)17-14(19)21-4/h5-9,16H,1-4H3,(H,17,18,19)/t8-,9-/m0/s1
InChIKeyQMRBSQMYLGUTPW-IUCAKERBSA-N
MW359.22 g/mol
LogP2.38
Rot. Bonds5

About methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate

methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate (PubChem CID 9001749) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
PubChem CID9001749
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Namemethyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)N[C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN2O4/c1-8(10-5-6-12(20-3)11(15)7-10)16-9(2)13(18)17-14(19)21-4/h5-9,16H,1-4H3,(H,17,18,19)/t8-,9-/m0/s1
InChIKeyQMRBSQMYLGUTPW-IUCAKERBSA-N
XLogP2.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
CID 115574026
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
CID 9001543
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
CID 112807430
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-carbamoyl-2-phenylacetamide
CID 9001607

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate (CID 9001749) is methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate is COC(=O)NC(=O)[C@H](C)N[C@@H](C)c1ccc(OC)c(Br)c1.
What is the InChIKey of methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate?
The InChIKey is QMRBSQMYLGUTPW-IUCAKERBSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-8(10-5-6-12(20-3)11(15)7-10)16-9(2)13(18)17-14(19)21-4/h5-9,16H,1-4H3,(H,17,18,19)/t8-,9-/m0/s1.
What are the key properties of methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate?
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate has a molecular weight of 359.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate is sourced from PubChem (CID 9001749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).