(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide

C12H16BrN3O2 — CID 95312924

IUPAC(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCc1ccccc1Br
InChIInChI=1S/C12H16BrN3O2/c1-8(16-12(14)18)11(17)15-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18)/t8-/m0/s1
InChIKeyXKLBRROFIBVVCE-QMMMGPOBSA-N
MW314.18 g/mol
LogP1.16
Rot. Bonds5

About (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide

(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide (PubChem CID 95312924) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
PubChem CID95312924
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide
SMILESC[C@H](NC(N)=O)C(=O)NCCc1ccccc1Br
InChIInChI=1S/C12H16BrN3O2/c1-8(16-12(14)18)11(17)15-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18)/t8-/m0/s1
InChIKeyXKLBRROFIBVVCE-QMMMGPOBSA-N
XLogP1.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[2-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 115156135
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
1-[2-(2-bromophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911211
N-[2-(2-bromophenyl)ethyl]-2-imidazol-1-ylpropanamide
CID 49052603
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
N-[2-(2-bromophenyl)ethyl]-2-(methylaminomethyl)butanamide
CID 115188974
N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
CID 18159777

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide?
The IUPAC name of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide (CID 95312924) is (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide?
The canonical SMILES for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide is C[C@H](NC(N)=O)C(=O)NCCc1ccccc1Br.
What is the InChIKey of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide?
The InChIKey is XKLBRROFIBVVCE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(16-12(14)18)11(17)15-7-6-9-4-2-3-5-10(9)13/h2-5,8H,6-7H2,1H3,(H,15,17)(H3,14,16,18)/t8-/m0/s1.
What are the key properties of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide?
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide has a molecular weight of 314.18 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(carbamoylamino)propanamide is sourced from PubChem (CID 95312924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).