(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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Related Compounds

[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid
CID 87856004
(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
CID 7331540
13-butan-2-yl-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 10664703
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
1,1-dimethyl-2,3-dihydrobenzo[e]indole-2-carboxamide
CID 175264212
(1S)-1-phenyl-2,4-dihydro-1H-benzo[f]quinazolin-3-one
CID 6936217
3-[2-(methoxymethyl)naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 112547173
3-methyl-1-(1-phenylnaphthalen-2-yl)pentan-2-one
CID 123805780
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
1,2,2-trimethyl-1,3-dihydrobenzo[e]indole
CID 66825779
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
(2S,3S)-3-(carboxymethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 11666053

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).