(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid

C16H18N2O2 — CID 167435810

IUPAC(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
SMILESC=C(C)C=CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H18N2O2/c1-11(2)7-8-17-15(16(19)20)9-12-10-18-14-6-4-3-5-13(12)14/h3-8,10,15,17-18H,1,9H2,2H3,(H,19,20)/t15-/m0/s1
InChIKeyZTTRCESBNOAYSW-HNNXBMFYSA-N
MW270.33 g/mol
LogP2.84
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid

(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid (PubChem CID 167435810) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
PubChem CID167435810
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
SMILESC=C(C)C=CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H18N2O2/c1-11(2)7-8-17-15(16(19)20)9-12-10-18-14-6-4-3-5-13(12)14/h3-8,10,15,17-18H,1,9H2,2H3,(H,19,20)/t15-/m0/s1
InChIKeyZTTRCESBNOAYSW-HNNXBMFYSA-N
XLogP2.84
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70118137
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid (CID 167435810) is (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid is C=C(C)C=CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid?
The InChIKey is ZTTRCESBNOAYSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(2)7-8-17-15(16(19)20)9-12-10-18-14-6-4-3-5-13(12)14/h3-8,10,15,17-18H,1,9H2,2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid is sourced from PubChem (CID 167435810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).