(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

C16H20N2O4 — CID 59096141

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10(2)22-9-15(19)18-14(16(20)21)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,10,14,17H,7,9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyOMBDUWNWYSAEAB-AWEZNQCLSA-N
MW304.35 g/mol
LogP1.70
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (PubChem CID 59096141) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
PubChem CID59096141
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10(2)22-9-15(19)18-14(16(20)21)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,10,14,17H,7,9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyOMBDUWNWYSAEAB-AWEZNQCLSA-N
XLogP1.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339892
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (CID 59096141) is (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is CC(C)OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The InChIKey is OMBDUWNWYSAEAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(2)22-9-15(19)18-14(16(20)21)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,10,14,17H,7,9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is sourced from PubChem (CID 59096141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).