(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid

C34H37NO5 — CID 72707773

IUPAC(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid
SMILESC[C@@H](N[C@H](C(=O)O)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO5/c1-26(30-20-12-5-13-21-30)35-32(34(36)37)33(40-24-29-18-10-4-11-19-29)31(39-23-28-16-8-3-9-17-28)25-38-22-27-14-6-2-7-15-27/h2-21,26,31-33,35H,22-25H2,1H3,(H,36,37)/t26-,31+,32+,33-/m1/s1
InChIKeyLIXHLIMXHZWOQK-RVLOQZQWSA-N
MW539.67 g/mol
LogP6.18
Rot. Bonds16

About (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid

(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid (PubChem CID 72707773) has the molecular formula C34H37NO5 and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid
PubChem CID72707773
Molecular FormulaC34H37NO5
Molecular Weight539.67 g/mol
Exact Mass539.27
IUPAC Name(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid
SMILESC[C@@H](N[C@H](C(=O)O)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H37NO5/c1-26(30-20-12-5-13-21-30)35-32(34(36)37)33(40-24-29-18-10-4-11-19-29)31(39-23-28-16-8-3-9-17-28)25-38-22-27-14-6-2-7-15-27/h2-21,26,31-33,35H,22-25H2,1H3,(H,36,37)/t26-,31+,32+,33-/m1/s1
InChIKeyLIXHLIMXHZWOQK-RVLOQZQWSA-N
XLogP6.18
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid?
The IUPAC name of (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid (CID 72707773) is (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid.
What is the SMILES notation for (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid?
The canonical SMILES for (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid is C[C@@H](N[C@H](C(=O)O)[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid?
The InChIKey is LIXHLIMXHZWOQK-RVLOQZQWSA-N. The full InChI is InChI=1S/C34H37NO5/c1-26(30-20-12-5-13-21-30)35-32(34(36)37)33(40-24-29-18-10-4-11-19-29)31(39-23-28-16-8-3-9-17-28)25-38-22-27-14-6-2-7-15-27/h2-21,26,31-33,35H,22-25H2,1H3,(H,36,37)/t26-,31+,32+,33-/m1/s1.
What are the key properties of (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid?
(2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid has a molecular weight of 539.67 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[[(1R)-1-phenylethyl]amino]-3,4,5-tris(phenylmethoxy)pentanoic acid is sourced from PubChem (CID 72707773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).