(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C14H15BrN2O5 — CID 18641965

IUPAC(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC(Br)=NO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H15BrN2O5/c15-12-7-10(22-17-12)6-11(13(18)19)16-14(20)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)/t10?,11-/m0/s1
InChIKeyBEYKFFKAXFXODJ-DTIOYNMSSA-N
MW371.19 g/mol
LogP2.25
Rot. Bonds6

About (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 18641965) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID18641965
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CC1CC(Br)=NO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H15BrN2O5/c15-12-7-10(22-17-12)6-11(13(18)19)16-14(20)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)/t10?,11-/m0/s1
InChIKeyBEYKFFKAXFXODJ-DTIOYNMSSA-N
XLogP2.25
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 59806495
(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 18641979
benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 44608977
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 18641965) is (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CC1CC(Br)=NO1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BEYKFFKAXFXODJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c15-12-7-10(22-17-12)6-11(13(18)19)16-14(20)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 371.19 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 18641965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).