(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid

C19H23NO6 — CID 137407851

IUPAC(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid
SMILESC=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C)C(=C)C(=O)O
InChIInChI=1S/C19H23NO6/c1-12(2)26-18(23)16(10-13(3)14(4)17(21)22)20-19(24)25-11-15-8-6-5-7-9-15/h5-9,12,16H,3-4,10-11H2,1-2H3,(H,20,24)(H,21,22)/t16-/m0/s1
InChIKeyYXGMHBUIZYOJMA-INIZCTEOSA-N
MW361.39 g/mol
LogP2.82
Rot. Bonds9

About (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid

(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid (PubChem CID 137407851) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid.

Molecular Properties

Compound Name(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid
PubChem CID137407851
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid
SMILESC=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C)C(=C)C(=O)O
InChIInChI=1S/C19H23NO6/c1-12(2)26-18(23)16(10-13(3)14(4)17(21)22)20-19(24)25-11-15-8-6-5-7-9-15/h5-9,12,16H,3-4,10-11H2,1-2H3,(H,20,24)(H,21,22)/t16-/m0/s1
InChIKeyYXGMHBUIZYOJMA-INIZCTEOSA-N
XLogP2.82
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-carbamoylpent-4-en-2-yl)carbamate
CID 18380110
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10804650
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472

Frequently Asked Questions

What is the IUPAC name of (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid?
The IUPAC name of (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid (CID 137407851) is (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid.
What is the SMILES notation for (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid?
The canonical SMILES for (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid is C=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)C)C(=C)C(=O)O.
What is the InChIKey of (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid?
The InChIKey is YXGMHBUIZYOJMA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO6/c1-12(2)26-18(23)16(10-13(3)14(4)17(21)22)20-19(24)25-11-15-8-6-5-7-9-15/h5-9,12,16H,3-4,10-11H2,1-2H3,(H,20,24)(H,21,22)/t16-/m0/s1.
What are the key properties of (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid?
(5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,3-dimethylidene-6-oxo-5-(phenylmethoxycarbonylamino)-6-propan-2-yloxyhexanoic acid is sourced from PubChem (CID 137407851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).