methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate

C16H21NO5 — CID 10804650

IUPACmethyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
SMILESC=C(C[C@@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO5/c1-11(15(19)21-3)9-14(18)12(2)17-16(20)22-10-13-7-5-4-6-8-13/h4-8,12,14,18H,1,9-10H2,2-3H3,(H,17,20)/t12-,14+/m0/s1
InChIKeyLSNBSKDLTDWJCU-GXTWGEPZSA-N
MW307.35 g/mol
LogP1.78
Rot. Bonds7

About methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate

methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 10804650) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
PubChem CID10804650
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
SMILESC=C(C[C@@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO5/c1-11(15(19)21-3)9-14(18)12(2)17-16(20)22-10-13-7-5-4-6-8-13/h4-8,12,14,18H,1,9-10H2,2-3H3,(H,17,20)/t12-,14+/m0/s1
InChIKeyLSNBSKDLTDWJCU-GXTWGEPZSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10807720
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl N-(4-carbamoylpent-4-en-2-yl)carbamate
CID 18380110
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
methyl 2-methylidene-4-phenyl-4-phenylmethoxybutanoate
CID 10946388
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate (CID 10804650) is methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate is C=C(C[C@@H](O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is LSNBSKDLTDWJCU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(15(19)21-3)9-14(18)12(2)17-16(20)22-10-13-7-5-4-6-8-13/h4-8,12,14,18H,1,9-10H2,2-3H3,(H,17,20)/t12-,14+/m0/s1.
What are the key properties of methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate?
methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 307.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 10804650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).