(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C23H34N4O4 — CID 10598742

IUPAC(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cn1
InChIInChI=1S/C23H34N4O4/c1-16-4-6-18(14-25-16)20(13-22(29)30)26-23(31)19-3-2-12-27(15-19)21(28)7-5-17-8-10-24-11-9-17/h4,6,14,17,19-20,24H,2-3,5,7-13,15H2,1H3,(H,26,31)(H,29,30)/t19-,20+/m1/s1
InChIKeyQRGILGTYGXRRFJ-UXHICEINSA-N
MW430.55 g/mol
LogP2.04
Rot. Bonds8

About (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 10598742) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID10598742
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cn1
InChIInChI=1S/C23H34N4O4/c1-16-4-6-18(14-25-16)20(13-22(29)30)26-23(31)19-3-2-12-27(15-19)21(28)7-5-17-8-10-24-11-9-17/h4,6,14,17,19-20,24H,2-3,5,7-13,15H2,1H3,(H,26,31)(H,29,30)/t19-,20+/m1/s1
InChIKeyQRGILGTYGXRRFJ-UXHICEINSA-N
XLogP2.04
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 10598742) is (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cn1.
What is the InChIKey of (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QRGILGTYGXRRFJ-UXHICEINSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-16-4-6-18(14-25-16)20(13-22(29)30)26-23(31)19-3-2-12-27(15-19)21(28)7-5-17-8-10-24-11-9-17/h4,6,14,17,19-20,24H,2-3,5,7-13,15H2,1H3,(H,26,31)(H,29,30)/t19-,20+/m1/s1.
What are the key properties of (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 430.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methyl-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10598742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).