(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid

C14H14N2O5 — CID 70397070

IUPAC(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid
SMILESCC(=O)C(C(=O)O)[C@H](Nn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(17)11(13(18)19)12(14(20)21)15-16-7-6-9-4-2-3-5-10(9)16/h2-7,11-12,15H,1H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyAQORNGSCYUJDAY-KIYNQFGBSA-N
MW290.28 g/mol
LogP0.93
Rot. Bonds6

About (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid

(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid (PubChem CID 70397070) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid
PubChem CID70397070
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid
SMILESCC(=O)C(C(=O)O)[C@H](Nn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(17)11(13(18)19)12(14(20)21)15-16-7-6-9-4-2-3-5-10(9)16/h2-7,11-12,15H,1H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyAQORNGSCYUJDAY-KIYNQFGBSA-N
XLogP0.93
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid?
The IUPAC name of (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid (CID 70397070) is (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid.
What is the SMILES notation for (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid?
The canonical SMILES for (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid is CC(=O)C(C(=O)O)[C@H](Nn1ccc2ccccc21)C(=O)O.
What is the InChIKey of (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid?
The InChIKey is AQORNGSCYUJDAY-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8(17)11(13(18)19)12(14(20)21)15-16-7-6-9-4-2-3-5-10(9)16/h2-7,11-12,15H,1H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid?
(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid has a molecular weight of 290.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid is sourced from PubChem (CID 70397070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).