benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate

C18H21NO5 — CID 126575938

IUPACbenzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)[C@H](O)CO)cc1
InChIInChI=1S/C18H21NO5/c1-23-15-9-7-14(8-10-15)17(16(21)11-20)19-18(22)24-12-13-5-3-2-4-6-13/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22)/t16-,17?/m1/s1
InChIKeyBIFFRQBJBKAJCL-TZHYSIJRSA-N
MW331.37 g/mol
LogP2.02
Rot. Bonds7

About benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate

benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate (PubChem CID 126575938) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
PubChem CID126575938
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namebenzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)[C@H](O)CO)cc1
InChIInChI=1S/C18H21NO5/c1-23-15-9-7-14(8-10-15)17(16(21)11-20)19-18(22)24-12-13-5-3-2-4-6-13/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22)/t16-,17?/m1/s1
InChIKeyBIFFRQBJBKAJCL-TZHYSIJRSA-N
XLogP2.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate (CID 126575938) is benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate is COc1ccc(C(NC(=O)OCc2ccccc2)[C@H](O)CO)cc1.
What is the InChIKey of benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate?
The InChIKey is BIFFRQBJBKAJCL-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-15-9-7-14(8-10-15)17(16(21)11-20)19-18(22)24-12-13-5-3-2-4-6-13/h2-10,16-17,20-21H,11-12H2,1H3,(H,19,22)/t16-,17?/m1/s1.
What are the key properties of benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate?
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate has a molecular weight of 331.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate is sourced from PubChem (CID 126575938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).