(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid

C28H30N2O8 — CID 11103341

IUPAC(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O8/c29-27(33)37-19-23(35-16-20-10-4-1-5-11-20)25(36-17-21-12-6-2-7-13-21)24(26(31)32)30-28(34)38-18-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H2,29,33)(H,30,34)(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyKKPWCGQOZISCPF-CCDWMCETSA-N
MW522.55 g/mol
LogP3.63
Rot. Bonds14

About (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 11103341) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID11103341
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O8/c29-27(33)37-19-23(35-16-20-10-4-1-5-11-20)25(36-17-21-12-6-2-7-13-21)24(26(31)32)30-28(34)38-18-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H2,29,33)(H,30,34)(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyKKPWCGQOZISCPF-CCDWMCETSA-N
XLogP3.63
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 11103341) is (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid is NC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KKPWCGQOZISCPF-CCDWMCETSA-N. The full InChI is InChI=1S/C28H30N2O8/c29-27(33)37-19-23(35-16-20-10-4-1-5-11-20)25(36-17-21-12-6-2-7-13-21)24(26(31)32)30-28(34)38-18-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H2,29,33)(H,30,34)(H,31,32)/t23-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 522.55 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 11103341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).