(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

C20H30N4O3 — CID 142419026

IUPAC(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C20H30N4O3/c1-14(20(26)27)24-12-8-16(9-13-24)19(25)22-11-3-5-17-7-6-15-4-2-10-21-18(15)23-17/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,23)(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyKKZQUGAUNJQDEK-AWEZNQCLSA-N
MW374.49 g/mol
LogP1.67
Rot. Bonds7

About (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 142419026) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
PubChem CID142419026
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C20H30N4O3/c1-14(20(26)27)24-12-8-16(9-13-24)19(25)22-11-3-5-17-7-6-15-4-2-10-21-18(15)23-17/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,23)(H,22,25)(H,26,27)/t14-/m0/s1
InChIKeyKKZQUGAUNJQDEK-AWEZNQCLSA-N
XLogP1.67
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(propylamino)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
CID 151550952
2-[2-(ethylcarbamoyl)phenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
CID 146607897
2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
CID 135312433
ethyl 2-phenyl-2-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetate
CID 135312363
fluoro 2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoate
CID 142419000
2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
CID 135312593
5-amino-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]spiro[2.3]hexane-2-carboxamide
CID 166295535
trans-(1R,2R)-2-[2-(2-methylpropyl)pyrazol-3-yl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]cyclopropane-1-carboxamide
CID 166289019
(1R,5S)-3-[1-(2-chlorophenyl)-2-oxopropyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 157493143
fluoro 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]acetate;2-[(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]pyrrolidin-1-yl]acetic acid
CID 142418920
fluoro 2-[3-fluoro-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]azetidin-1-yl]acetate;2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butylcarbamoyl]pyrrolidin-1-yl]acetic acid
CID 142419043
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-4-carboxamide
CID 175876666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (CID 142419026) is (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
The InChIKey is KKZQUGAUNJQDEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(20(26)27)24-12-8-16(9-13-24)19(25)22-11-3-5-17-7-6-15-4-2-10-21-18(15)23-17/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,23)(H,22,25)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?
(2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 374.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 142419026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).