3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid

C12H15BrN2O3 — CID 94221926

IUPAC3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(9-2-4-10(13)5-3-9)15-12(18)14-7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m0/s1
InChIKeyPYJJKHSHEMMMJK-QMMMGPOBSA-N
MW315.17 g/mol
LogP2.28
Rot. Bonds5

About 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid

3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid (PubChem CID 94221926) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
PubChem CID94221926
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(9-2-4-10(13)5-3-9)15-12(18)14-7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m0/s1
InChIKeyPYJJKHSHEMMMJK-QMMMGPOBSA-N
XLogP2.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 81069199
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(tert-butylamino)propanamide
CID 81359603
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 42954303
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
CID 122006908
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid (CID 94221926) is 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid is C[C@H](NC(=O)NCCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid?
The InChIKey is PYJJKHSHEMMMJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(9-2-4-10(13)5-3-9)15-12(18)14-7-6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid?
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 94221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).