(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid

C23H23N3O5 — CID 51720690

IUPAC(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
SMILESO=C(Nc1ccc2c([C@@H](C(=O)O)N3CCC[C@H](C(=O)O)C3)c[nH]c2c1)c1ccccc1
InChIInChI=1S/C23H23N3O5/c27-21(14-5-2-1-3-6-14)25-16-8-9-17-18(12-24-19(17)11-16)20(23(30)31)26-10-4-7-15(13-26)22(28)29/h1-3,5-6,8-9,11-12,15,20,24H,4,7,10,13H2,(H,25,27)(H,28,29)(H,30,31)/t15-,20-/m0/s1
InChIKeyJKKRBOBZGKWIHX-YWZLYKJASA-N
MW421.45 g/mol
LogP3.34
Rot. Bonds6

About (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid

(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid (PubChem CID 51720690) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
PubChem CID51720690
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
SMILESO=C(Nc1ccc2c([C@@H](C(=O)O)N3CCC[C@H](C(=O)O)C3)c[nH]c2c1)c1ccccc1
InChIInChI=1S/C23H23N3O5/c27-21(14-5-2-1-3-6-14)25-16-8-9-17-18(12-24-19(17)11-16)20(23(30)31)26-10-4-7-15(13-26)22(28)29/h1-3,5-6,8-9,11-12,15,20,24H,4,7,10,13H2,(H,25,27)(H,28,29)(H,30,31)/t15-,20-/m0/s1
InChIKeyJKKRBOBZGKWIHX-YWZLYKJASA-N
XLogP3.34
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(S)-(5-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51695829
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]acetic acid
CID 39033906
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetic acid
CID 39336456

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid (CID 51720690) is (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid is O=C(Nc1ccc2c([C@@H](C(=O)O)N3CCC[C@H](C(=O)O)C3)c[nH]c2c1)c1ccccc1.
What is the InChIKey of (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid?
The InChIKey is JKKRBOBZGKWIHX-YWZLYKJASA-N. The full InChI is InChI=1S/C23H23N3O5/c27-21(14-5-2-1-3-6-14)25-16-8-9-17-18(12-24-19(17)11-16)20(23(30)31)26-10-4-7-15(13-26)22(28)29/h1-3,5-6,8-9,11-12,15,20,24H,4,7,10,13H2,(H,25,27)(H,28,29)(H,30,31)/t15-,20-/m0/s1.
What are the key properties of (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid?
(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51720690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).