(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 104895874

IUPAC(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-8-17-15(19)11(2)18-10-13-7-5-4-6-12(13)9-14(18)16(20)21/h3-7,11,14H,1,8-10H2,2H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyOWFUKKWZSKCZHD-IAXJKZSUSA-N
MW288.35 g/mol
LogP1.19
Rot. Bonds5

About (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895874) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895874
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-8-17-15(19)11(2)18-10-13-7-5-4-6-12(13)9-14(18)16(20)21/h3-7,11,14H,1,8-10H2,2H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1
InChIKeyOWFUKKWZSKCZHD-IAXJKZSUSA-N
XLogP1.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895874) is (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C=CCNC(=O)C(C)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OWFUKKWZSKCZHD-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-8-17-15(19)11(2)18-10-13-7-5-4-6-12(13)9-14(18)16(20)21/h3-7,11,14H,1,8-10H2,2H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1.
What are the key properties of (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).