(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid

C19H25NO6 — CID 57081641

IUPAC(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25NO6/c1-5-11-25-17(23)14(12-13-9-7-6-8-10-13)15(16(21)22)20-18(24)26-19(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1
InChIKeyAPIGVIMWPOEKMM-LOACHALJSA-N
MW363.41 g/mol
LogP2.55
Rot. Bonds8

About (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid

(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 57081641) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID57081641
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)C(Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H25NO6/c1-5-11-25-17(23)14(12-13-9-7-6-8-10-13)15(16(21)22)20-18(24)26-19(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1
InChIKeyAPIGVIMWPOEKMM-LOACHALJSA-N
XLogP2.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
CID 12983261
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
tert-butyl N-[(2S,3R)-4-amino-3-benzyl-1-(hydroxyamino)-1,4-dioxobutan-2-yl]carbamate
CID 142645746
tert-butyl N-[(3S)-6-benzyl-2-methyl-4-oxooct-7-en-3-yl]carbamate
CID 10545490
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S)-2,3-dideuterio-1-phenylbut-3-en-2-yl]carbamate
CID 123841009

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid (CID 57081641) is (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)C(Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is APIGVIMWPOEKMM-LOACHALJSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-11-25-17(23)14(12-13-9-7-6-8-10-13)15(16(21)22)20-18(24)26-19(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid?
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 363.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 57081641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).