1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid

C20H25N3O5 — CID 51719201

IUPAC1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C20H25N3O5/c1-11(2)18(24)22-13-3-4-16-14(9-13)15(10-21-16)17(20(27)28)23-7-5-12(6-8-23)19(25)26/h3-4,9-12,17,21H,5-8H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyJJCYIQMCBNCCCM-KRWDZBQOSA-N
MW387.44 g/mol
LogP2.68
Rot. Bonds6

About 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid

1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 51719201) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID51719201
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C20H25N3O5/c1-11(2)18(24)22-13-3-4-16-14(9-13)15(10-21-16)17(20(27)28)23-7-5-12(6-8-23)19(25)26/h3-4,9-12,17,21H,5-8H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyJJCYIQMCBNCCCM-KRWDZBQOSA-N
XLogP2.68
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
(3S)-1-[(S)-(5-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51695829
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid (CID 51719201) is 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid is CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(C(=O)O)CC3)c2c1.
What is the InChIKey of 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is JJCYIQMCBNCCCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-11(2)18(24)22-13-3-4-16-14(9-13)15(10-21-16)17(20(27)28)23-7-5-12(6-8-23)19(25)26/h3-4,9-12,17,21H,5-8H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid?
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 51719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).