benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate

C24H31NO7 — CID 134849402

IUPACbenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C24H31NO7/c1-24(2)31-16-20(32-24)22(27)21(26)19(15-29-13-17-9-5-3-6-10-17)25-23(28)30-14-18-11-7-4-8-12-18/h3-12,19-22,26-27H,13-16H2,1-2H3,(H,25,28)/t19-,20-,21-,22-/m1/s1
InChIKeyYJFCDGLNNOJCNN-GXRSIYKFSA-N
MW445.51 g/mol
LogP2.37
Rot. Bonds10

About benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate

benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 134849402) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID134849402
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Namebenzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C24H31NO7/c1-24(2)31-16-20(32-24)22(27)21(26)19(15-29-13-17-9-5-3-6-10-17)25-23(28)30-14-18-11-7-4-8-12-18/h3-12,19-22,26-27H,13-16H2,1-2H3,(H,25,28)/t19-,20-,21-,22-/m1/s1
InChIKeyYJFCDGLNNOJCNN-GXRSIYKFSA-N
XLogP2.37
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate (CID 134849402) is benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate is CC1(C)OC[C@H]([C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)NC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is YJFCDGLNNOJCNN-GXRSIYKFSA-N. The full InChI is InChI=1S/C24H31NO7/c1-24(2)31-16-20(32-24)22(27)21(26)19(15-29-13-17-9-5-3-6-10-17)25-23(28)30-14-18-11-7-4-8-12-18/h3-12,19-22,26-27H,13-16H2,1-2H3,(H,25,28)/t19-,20-,21-,22-/m1/s1.
What are the key properties of benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate?
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 134849402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).