(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid

C34H44N2O7Si — CID 69018009

IUPAC(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H44N2O7Si/c1-33(2,3)43-32(40)36-29(28(22-30(37)38)35-31(39)41-23-25-16-10-7-11-17-25)24-42-44(34(4,5)6,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3,(H,35,39)(H,36,40)(H,37,38)/t28-,29-/m1/s1
InChIKeyLYNDNPMOPVAQIG-FQLXRVMXSA-N
MW620.82 g/mol
LogP5.23
Rot. Bonds12

About (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid

(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 69018009) has the molecular formula C34H44N2O7Si and a molecular weight of 620.82 g/mol. Its IUPAC name is (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID69018009
Molecular FormulaC34H44N2O7Si
Molecular Weight620.82 g/mol
Exact Mass620.29
IUPAC Name(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H44N2O7Si/c1-33(2,3)43-32(40)36-29(28(22-30(37)38)35-31(39)41-23-25-16-10-7-11-17-25)24-42-44(34(4,5)6,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3,(H,35,39)(H,36,40)(H,37,38)/t28-,29-/m1/s1
InChIKeyLYNDNPMOPVAQIG-FQLXRVMXSA-N
XLogP5.23
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 66637053
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
tert-butyl N-[(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxohexan-2-yl]carbamate
CID 102155717
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
CID 140879359

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 69018009) is (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)N[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is LYNDNPMOPVAQIG-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H44N2O7Si/c1-33(2,3)43-32(40)36-29(28(22-30(37)38)35-31(39)41-23-25-16-10-7-11-17-25)24-42-44(34(4,5)6,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,28-29H,22-24H2,1-6H3,(H,35,39)(H,36,40)(H,37,38)/t28-,29-/m1/s1.
What are the key properties of (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid?
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 620.82 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 69018009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).