2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C17H20N2O4 — CID 11845681

IUPAC2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(=O)N(C(=O)CC)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-3-15(20)19(16(21)4-2)14(17(22)23)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyMYVJOFXIQZUJGF-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.34
Rot. Bonds6

About 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11845681) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID11845681
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCC(=O)N(C(=O)CC)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-3-15(20)19(16(21)4-2)14(17(22)23)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,3-4,9H2,1-2H3,(H,22,23)
InChIKeyMYVJOFXIQZUJGF-UHFFFAOYSA-N
XLogP2.34
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 141149852
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[2-[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-(carboxymethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(carboxymethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 23554314
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454

Frequently Asked Questions

What is the IUPAC name of 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 11845681) is 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CCC(=O)N(C(=O)CC)C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MYVJOFXIQZUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-15(20)19(16(21)4-2)14(17(22)23)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,3-4,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11845681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).