methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate

C15H20N2O5 — CID 88906290

IUPACmethyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(N=O)C(=O)OC
InChIInChI=1S/C15H20N2O5/c1-3-7-12(13(17-20)14(18)21-2)16-15(19)22-10-11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3,(H,16,19)/t12-,13?/m0/s1
InChIKeyZPECWXUQKSRPAD-UEWDXFNNSA-N
MW308.33 g/mol
LogP2.39
Rot. Bonds8

About methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate

methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 88906290) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
PubChem CID88906290
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(N=O)C(=O)OC
InChIInChI=1S/C15H20N2O5/c1-3-7-12(13(17-20)14(18)21-2)16-15(19)22-10-11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3,(H,16,19)/t12-,13?/m0/s1
InChIKeyZPECWXUQKSRPAD-UEWDXFNNSA-N
XLogP2.39
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate (CID 88906290) is methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate is CCC[C@H](NC(=O)OCc1ccccc1)C(N=O)C(=O)OC.
What is the InChIKey of methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is ZPECWXUQKSRPAD-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-7-12(13(17-20)14(18)21-2)16-15(19)22-10-11-8-5-4-6-9-11/h4-6,8-9,12-13H,3,7,10H2,1-2H3,(H,16,19)/t12-,13?/m0/s1.
What are the key properties of methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate?
methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 308.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 88906290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).