benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate

C22H35NO5S — CID 147074990

IUPACbenzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate
SMILESCCOC(CCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC
InChIInChI=1S/C22H35NO5S/c1-5-26-19(27-6-2)15-11-10-14-18(24)20(22(3,4)29)23-21(25)28-16-17-12-8-7-9-13-17/h7-9,12-13,19-20,29H,5-6,10-11,14-16H2,1-4H3,(H,23,25)/t20-/m1/s1
InChIKeyBFUGHAJBXAQLDQ-HXUWFJFHSA-N
MW425.59 g/mol
LogP4.52
Rot. Bonds14

About benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate

benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate (PubChem CID 147074990) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate
PubChem CID147074990
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Namebenzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate
SMILESCCOC(CCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC
InChIInChI=1S/C22H35NO5S/c1-5-26-19(27-6-2)15-11-10-14-18(24)20(22(3,4)29)23-21(25)28-16-17-12-8-7-9-13-17/h7-9,12-13,19-20,29H,5-6,10-11,14-16H2,1-4H3,(H,23,25)/t20-/m1/s1
InChIKeyBFUGHAJBXAQLDQ-HXUWFJFHSA-N
XLogP4.52
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-(4,4-diethoxybutylamino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 86706198
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-[(2S)-1-(3,3-diethoxypropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 59065878
benzyl 4-(3,3-diethoxypropylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 20759870
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
6,6-diethoxy-1-phenylhexan-1-one
CID 141451964

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate (CID 147074990) is benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate is CCOC(CCCCC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S)OCC.
What is the InChIKey of benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate?
The InChIKey is BFUGHAJBXAQLDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-5-26-19(27-6-2)15-11-10-14-18(24)20(22(3,4)29)23-21(25)28-16-17-12-8-7-9-13-17/h7-9,12-13,19-20,29H,5-6,10-11,14-16H2,1-4H3,(H,23,25)/t20-/m1/s1.
What are the key properties of benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate?
benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate has a molecular weight of 425.59 g/mol, XLogP of 4.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-9,9-diethoxy-2-methyl-4-oxo-2-sulfanylnonan-3-yl]carbamate is sourced from PubChem (CID 147074990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).