(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid

C30H51NO7Si — CID 11017211

IUPAC(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)[Si](OC[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C30H51NO7Si/c1-21(2)39(22(3)4,23(5)6)36-20-27-26(37-30(7,8)38-27)18-14-10-13-17-25(28(32)33)31-29(34)35-19-24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-27H,10,13-14,17-20H2,1-8H3,(H,31,34)(H,32,33)/t25-,26-,27-/m0/s1
InChIKeyCAEBALZJEWKJRO-QKDODKLFSA-N
MW565.82 g/mol
LogP7.03
Rot. Bonds16

About (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid

(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 11017211) has the molecular formula C30H51NO7Si and a molecular weight of 565.82 g/mol. Its IUPAC name is (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID11017211
Molecular FormulaC30H51NO7Si
Molecular Weight565.82 g/mol
Exact Mass565.34
IUPAC Name(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)[Si](OC[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C30H51NO7Si/c1-21(2)39(22(3)4,23(5)6)36-20-27-26(37-30(7,8)38-27)18-14-10-13-17-25(28(32)33)31-29(34)35-19-24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-27H,10,13-14,17-20H2,1-8H3,(H,31,34)(H,32,33)/t25-,26-,27-/m0/s1
InChIKeyCAEBALZJEWKJRO-QKDODKLFSA-N
XLogP7.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid with MolForge

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Related Compounds

N-((benzyloxy)carbonyl)-O-(tert-butyldimethylsilyl)-L-threonine
CID 10915562
(S)-2-(((benzyloxy)carbonyl)amino)octanoic acid
CID 12876821
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid
CID 11463290
4,4-Difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid
CID 66661082
(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 71065496
benzyl N-[(4S,8S)-8-[(2S,3S)-4,4-dimethoxy-3-methyloxolan-2-yl]-8-fluoro-6,7-dimethyl-3-oxooctan-4-yl]carbamate
CID 89088230
2-(Dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 75599568
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
methyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11453896
methyl (2S)-5-(1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 11473174
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 15947417
(2R)-2-[(1R,2S)-2-[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]oxy-1-tri(propan-2-yl)silyloxypropyl]hexanoic acid
CID 16046449

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid (CID 11017211) is (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid is CC(C)[Si](OC[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is CAEBALZJEWKJRO-QKDODKLFSA-N. The full InChI is InChI=1S/C30H51NO7Si/c1-21(2)39(22(3)4,23(5)6)36-20-27-26(37-30(7,8)38-27)18-14-10-13-17-25(28(32)33)31-29(34)35-19-24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-27H,10,13-14,17-20H2,1-8H3,(H,31,34)(H,32,33)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid?
(2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 565.82 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(4S,5S)-2,2-dimethyl-5-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxolan-4-yl]-2-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 11017211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).