[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid

C13H16N2O4 — CID 90134477

IUPAC[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCOc1ccc(CC(NC(=O)O)C(N)=O)cc1
InChIInChI=1S/C13H16N2O4/c1-2-7-19-10-5-3-9(4-6-10)8-11(12(14)16)15-13(17)18/h2-6,11,15H,1,7-8H2,(H2,14,16)(H,17,18)
InChIKeyZRCWDLIBCZXCNL-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.92
Rot. Bonds7

About [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid

[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid (PubChem CID 90134477) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
PubChem CID90134477
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCOc1ccc(CC(NC(=O)O)C(N)=O)cc1
InChIInChI=1S/C13H16N2O4/c1-2-7-19-10-5-3-9(4-6-10)8-11(12(14)16)15-13(17)18/h2-6,11,15H,1,7-8H2,(H2,14,16)(H,17,18)
InChIKeyZRCWDLIBCZXCNL-UHFFFAOYSA-N
XLogP0.92
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid
CID 59990438
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
2-(ethenylamino)-3-[4-(3-methylbutoxy)phenyl]propanamide
CID 143578893
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
CID 68625164
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The IUPAC name of [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid (CID 90134477) is [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The canonical SMILES for [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid is C=CCOc1ccc(CC(NC(=O)O)C(N)=O)cc1.
What is the InChIKey of [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
The InChIKey is ZRCWDLIBCZXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-7-19-10-5-3-9(4-6-10)8-11(12(14)16)15-13(17)18/h2-6,11,15H,1,7-8H2,(H2,14,16)(H,17,18).
What are the key properties of [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid?
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid has a molecular weight of 264.28 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 90134477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).