(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid

C17H18N2O3 — CID 20716522

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@@H]1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-2-11(18)16(20)14-13-10-6-4-3-5-9(10)7-8-12(13)19-15(14)17(21)22/h3-8,11,14-15,19H,2,18H2,1H3,(H,21,22)/t11-,14?,15-/m0/s1
InChIKeyMKQZNLATMMFVAZ-NGKXAEKTSA-N
MW298.34 g/mol
LogP2.11
Rot. Bonds4

About (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid

(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid (PubChem CID 20716522) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid
PubChem CID20716522
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@@H]1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-2-11(18)16(20)14-13-10-6-4-3-5-9(10)7-8-12(13)19-15(14)17(21)22/h3-8,11,14-15,19H,2,18H2,1H3,(H,21,22)/t11-,14?,15-/m0/s1
InChIKeyMKQZNLATMMFVAZ-NGKXAEKTSA-N
XLogP2.11
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid (CID 20716522) is (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid is CC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid?
The InChIKey is MKQZNLATMMFVAZ-NGKXAEKTSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-11(18)16(20)14-13-10-6-4-3-5-9(10)7-8-12(13)19-15(14)17(21)22/h3-8,11,14-15,19H,2,18H2,1H3,(H,21,22)/t11-,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid?
(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indole-2-carboxylic acid is sourced from PubChem (CID 20716522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).