4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

C15H14N2O5-2 — CID 7310734

IUPAC4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-/m0/s1
InChIKeySIZZGLHHFQZDEC-LBPRGKRZSA-L
MW302.29 g/mol
LogP-1.52
Rot. Bonds7

About 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate

4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 7310734) has the molecular formula C15H14N2O5-2 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
PubChem CID7310734
Molecular FormulaC15H14N2O5-2
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-/m0/s1
InChIKeySIZZGLHHFQZDEC-LBPRGKRZSA-L
XLogP-1.52
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187481
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187486
(2S)-2-[3-(furan-2-carbonylamino)propanoylamino]-3-(1H-indol-3-yl)propanoate
CID 9292241
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate (CID 7310734) is 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is O=C([O-])CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is SIZZGLHHFQZDEC-LBPRGKRZSA-L. The full InChI is InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate?
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 302.29 g/mol, XLogP of -1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7310734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).