methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate

C25H30N2O6 — CID 101482343

IUPACmethyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-17-21(23(29)31-4)27(25(2,3)33-17)22(28)20(15-18-11-7-5-8-12-18)26-24(30)32-16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3,(H,26,30)/t17-,20+,21+/m1/s1
InChIKeyWOJLYNDTCQTONQ-QMMLZNLJSA-N
MW454.52 g/mol
LogP3.05
Rot. Bonds7

About methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate

methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 101482343) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
PubChem CID101482343
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O6/c1-17-21(23(29)31-4)27(25(2,3)33-17)22(28)20(15-18-11-7-5-8-12-18)26-24(30)32-16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3,(H,26,30)/t17-,20+,21+/m1/s1
InChIKeyWOJLYNDTCQTONQ-QMMLZNLJSA-N
XLogP3.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 101482349
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674
(3-methyloxetan-3-yl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25193791
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-[1-[(2-aminoacetyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22215001

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate (CID 101482343) is methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is WOJLYNDTCQTONQ-QMMLZNLJSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-17-21(23(29)31-4)27(25(2,3)33-17)22(28)20(15-18-11-7-5-8-12-18)26-24(30)32-16-19-13-9-6-10-14-19/h5-14,17,20-21H,15-16H2,1-4H3,(H,26,30)/t17-,20+,21+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate?
methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 101482343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).