benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

C22H24N2O7 — CID 154607994

IUPACbenzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(N[C@H](C(=O)OCc1ccccc1)[C@@H](O)CN1CCOC1=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O7/c25-18(13-24-11-12-29-22(24)28)19(20(26)30-14-16-7-3-1-4-8-16)23-21(27)31-15-17-9-5-2-6-10-17/h1-10,18-19,25H,11-15H2,(H,23,27)/t18-,19-/m0/s1
InChIKeyKQLJZEKYTQVAGR-OALUTQOASA-N
MW428.44 g/mol
LogP1.84
Rot. Bonds9

About benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 154607994) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID154607994
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namebenzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(N[C@H](C(=O)OCc1ccccc1)[C@@H](O)CN1CCOC1=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O7/c25-18(13-24-11-12-29-22(24)28)19(20(26)30-14-16-7-3-1-4-8-16)23-21(27)31-15-17-9-5-2-6-10-17/h1-10,18-19,25H,11-15H2,(H,23,27)/t18-,19-/m0/s1
InChIKeyKQLJZEKYTQVAGR-OALUTQOASA-N
XLogP1.84
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
CID 139117529
[1-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] acetate
CID 142657362
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-oxo-1,3-oxazolidine-3-carboxylate
CID 18638958
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate (CID 154607994) is benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is O=C(N[C@H](C(=O)OCc1ccccc1)[C@@H](O)CN1CCOC1=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KQLJZEKYTQVAGR-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N2O7/c25-18(13-24-11-12-29-22(24)28)19(20(26)30-14-16-7-3-1-4-8-16)23-21(27)31-15-17-9-5-2-6-10-17/h1-10,18-19,25H,11-15H2,(H,23,27)/t18-,19-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 428.44 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 154607994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).