methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate

C19H27NO5 — CID 10760235

IUPACmethyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
SMILESC=C(C[C@@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-13(2)10-16(17(21)11-14(3)18(22)24-4)20-19(23)25-12-15-8-6-5-7-9-15/h5-9,13,16-17,21H,3,10-12H2,1-2,4H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyVKHROIZPIUYANP-DLBZAZTESA-N
MW349.43 g/mol
LogP2.81
Rot. Bonds9

About methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate

methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate (PubChem CID 10760235) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
PubChem CID10760235
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
SMILESC=C(C[C@@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H27NO5/c1-13(2)10-16(17(21)11-14(3)18(22)24-4)20-19(23)25-12-15-8-6-5-7-9-15/h5-9,13,16-17,21H,3,10-12H2,1-2,4H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyVKHROIZPIUYANP-DLBZAZTESA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.81
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

methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10804650
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
tert-butyl (4S,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10807720
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate?
The IUPAC name of methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate (CID 10760235) is methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate.
What is the SMILES notation for methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate?
The canonical SMILES for methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate is C=C(C[C@@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate?
The InChIKey is VKHROIZPIUYANP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(2)10-16(17(21)11-14(3)18(22)24-4)20-19(23)25-12-15-8-6-5-7-9-15/h5-9,13,16-17,21H,3,10-12H2,1-2,4H3,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate?
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate has a molecular weight of 349.43 g/mol, XLogP of 2.81, 9 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-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate is sourced from PubChem (CID 10760235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).