methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate

C14H19BrN2O3 — CID 97087783

IUPACmethyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N[C@@H](C)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(8-11-4-3-5-12(15)9-11)17-13(18)6-7-16-14(19)20-2/h3-5,9-10H,6-8H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyGGNNACRRKQPFOW-JTQLQIEISA-N
MW343.22 g/mol
LogP2.24
Rot. Bonds6

About methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate

methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 97087783) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID97087783
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N[C@@H](C)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(8-11-4-3-5-12(15)9-11)17-13(18)6-7-16-14(19)20-2/h3-5,9-10H,6-8H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1
InChIKeyGGNNACRRKQPFOW-JTQLQIEISA-N
XLogP2.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromophenyl)propan-2-yl]-2-(methylamino)acetamide
CID 119740640
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
N-[(2R)-1-aminopropan-2-yl]-2-(3-bromophenyl)acetamide
CID 104873054
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-bromophenyl)propan-2-yl]acetamide
CID 119740648
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620
1-amino-N-[1-(3-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 119298802
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate (CID 97087783) is methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)N[C@@H](C)Cc1cccc(Br)c1.
What is the InChIKey of methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is GGNNACRRKQPFOW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(8-11-4-3-5-12(15)9-11)17-13(18)6-7-16-14(19)20-2/h3-5,9-10H,6-8H2,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1.
What are the key properties of methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate?
methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 343.22 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(2S)-1-(3-bromophenyl)propan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 97087783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).