(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid

C28H34ClN3O3 — CID 178155964

IUPAC(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid
SMILESCN(C1CC(OCCCCC2=CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccc(Cl)c1C1CC1
InChIInChI=1S/C28H34ClN3O3/c1-32(26(28(33)34)23-8-4-9-24(29)25(23)18-10-11-18)21-16-22(17-21)35-15-3-2-7-20-13-12-19-6-5-14-30-27(19)31-20/h4-6,8-9,13-14,18,21-22,26H,2-3,7,10-12,15-17H2,1H3,(H,30,31)(H,33,34)/t21?,22?,26-/m1/s1
InChIKeyBYJCJNMFKYPBPS-AJEPASEPSA-N
MW496.05 g/mol
LogP5.94
Rot. Bonds11

About (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid

(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid (PubChem CID 178155964) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid
PubChem CID178155964
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid
SMILESCN(C1CC(OCCCCC2=CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccc(Cl)c1C1CC1
InChIInChI=1S/C28H34ClN3O3/c1-32(26(28(33)34)23-8-4-9-24(29)25(23)18-10-11-18)21-16-22(17-21)35-15-3-2-7-20-13-12-19-6-5-14-30-27(19)31-20/h4-6,8-9,13-14,18,21-22,26H,2-3,7,10-12,15-17H2,1H3,(H,30,31)(H,33,34)/t21?,22?,26-/m1/s1
InChIKeyBYJCJNMFKYPBPS-AJEPASEPSA-N
XLogP5.94
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-cyclobutyl-3-pyridinyl)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]acetic acid
CID 178156172
(2S)-2-[methyl-[3-[4-[(2S)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]cyclobutyl]amino]-2-[2-(oxan-4-yl)-3-pyridinyl]acetic acid
CID 178155974
2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 176954650
(2S)-2-[[3,3-dimethyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]cyclopentyl]-methylamino]-2-[(1S)-1-methyl-3,4-dihydro-1H-isochromen-8-yl]acetic acid
CID 176954697
(2R)-2-[[(1R,4S)-4-[4-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-yl)butoxy]-3,3-dimethylcyclopentyl]-methylamino]-2-[(4S)-4-methyl-3,4-dihydro-2H-chromen-5-yl]acetic acid
CID 176954527
2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane
CID 177029555
2-[2-(3-methoxycyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417359
2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417177
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
methyl 2-[(3-ethoxycyclobutyl)-methylamino]-2-(2-phenylpyrazol-3-yl)acetate
CID 178156159
2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
CID 177029351
2-(2-chlorophenyl)-2-pyrimidin-2-ylacetic acid
CID 82044668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid?
The IUPAC name of (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid (CID 178155964) is (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid.
What is the SMILES notation for (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid?
The canonical SMILES for (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid is CN(C1CC(OCCCCC2=CCc3cccnc3N2)C1)[C@@H](C(=O)O)c1cccc(Cl)c1C1CC1.
What is the InChIKey of (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid?
The InChIKey is BYJCJNMFKYPBPS-AJEPASEPSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-32(26(28(33)34)23-8-4-9-24(29)25(23)18-10-11-18)21-16-22(17-21)35-15-3-2-7-20-13-12-19-6-5-14-30-27(19)31-20/h4-6,8-9,13-14,18,21-22,26H,2-3,7,10-12,15-17H2,1H3,(H,30,31)(H,33,34)/t21?,22?,26-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid?
(2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid has a molecular weight of 496.05 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-2-cyclopropylphenyl)-2-[[3-[4-(1,4-dihydro-1,8-naphthyridin-2-yl)butoxy]cyclobutyl]-methylamino]acetic acid is sourced from PubChem (CID 178155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).