(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid

C18H19N3O7 — CID 22942376

IUPAC(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc2ccccc2n1CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H19N3O7/c1-10(17(27)20-12(9-22)7-15(23)24)19-18(28)14-6-11-4-2-3-5-13(11)21(14)8-16(25)26/h2-6,9-10,12H,7-8H2,1H3,(H,19,28)(H,20,27)(H,23,24)(H,25,26)/t10-,12-/m0/s1
InChIKeyVOWCEVQRGVQFSC-JQWIXIFHSA-N
MW389.36 g/mol
LogP0.00
Rot. Bonds9

About (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22942376) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID22942376
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc2ccccc2n1CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H19N3O7/c1-10(17(27)20-12(9-22)7-15(23)24)19-18(28)14-6-11-4-2-3-5-13(11)21(14)8-16(25)26/h2-6,9-10,12H,7-8H2,1H3,(H,19,28)(H,20,27)(H,23,24)(H,25,26)/t10-,12-/m0/s1
InChIKeyVOWCEVQRGVQFSC-JQWIXIFHSA-N
XLogP0.00
TPSA154.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 22942376) is (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1cc2ccccc2n1CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is VOWCEVQRGVQFSC-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-10(17(27)20-12(9-22)7-15(23)24)19-18(28)14-6-11-4-2-3-5-13(11)21(14)8-16(25)26/h2-6,9-10,12H,7-8H2,1H3,(H,19,28)(H,20,27)(H,23,24)(H,25,26)/t10-,12-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 389.36 g/mol, XLogP of 0.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22942376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).