(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C23H24ClN3O6 — CID 18641979

IUPAC(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CC(Cl)=NO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H24ClN3O6/c24-20-13-17(33-27-20)12-19(22(29)30)25-21(28)18(11-15-7-3-1-4-8-15)26-23(31)32-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,25,28)(H,26,31)(H,29,30)/t17?,18-,19-/m0/s1
InChIKeyMNFFVOXCISZZAW-MNNMKWMVSA-N
MW473.91 g/mol
LogP2.82
Rot. Bonds10

About (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 18641979) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID18641979
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CC(Cl)=NO1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C23H24ClN3O6/c24-20-13-17(33-27-20)12-19(22(29)30)25-21(28)18(11-15-7-3-1-4-8-15)26-23(31)32-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,25,28)(H,26,31)(H,29,30)/t17?,18-,19-/m0/s1
InChIKeyMNFFVOXCISZZAW-MNNMKWMVSA-N
XLogP2.82
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 54524672
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
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
benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 54321129
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 59806495

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 18641979) is (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CC(Cl)=NO1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is MNFFVOXCISZZAW-MNNMKWMVSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c24-20-13-17(33-27-20)12-19(22(29)30)25-21(28)18(11-15-7-3-1-4-8-15)26-23(31)32-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,25,28)(H,26,31)(H,29,30)/t17?,18-,19-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 473.91 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18641979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).