2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid

C28H32FN3O2 — CID 176990702

IUPAC2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cccnc2C1)c1ccc(F)c(C(C)(C)C(=O)O)c1
InChIInChI=1S/C28H32FN3O2/c1-18(20-11-12-23(29)22(14-20)28(2,3)27(33)34)16-32-26(19-8-5-4-6-9-19)21-15-25-24(31-17-21)10-7-13-30-25/h4-14,18,21,26,31-32H,15-17H2,1-3H3,(H,33,34)/t18?,21-,26-/m1/s1
InChIKeyHYAPYPUMLOGMIR-SQUZZRKISA-N
MW461.58 g/mol
LogP5.30
Rot. Bonds8

About 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid

2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 176990702) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID176990702
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CN[C@H](c1ccccc1)[C@H]1CNc2cccnc2C1)c1ccc(F)c(C(C)(C)C(=O)O)c1
InChIInChI=1S/C28H32FN3O2/c1-18(20-11-12-23(29)22(14-20)28(2,3)27(33)34)16-32-26(19-8-5-4-6-9-19)21-15-25-24(31-17-21)10-7-13-30-25/h4-14,18,21,26,31-32H,15-17H2,1-3H3,(H,33,34)/t18?,21-,26-/m1/s1
InChIKeyHYAPYPUMLOGMIR-SQUZZRKISA-N
XLogP5.30
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[3-fluoro-5-[(2S)-1-[[(S)-[(3S)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]propan-2-yl]phenyl]acetic acid
CID 176990759
2-[[4-[2-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]ethyl]-2-pyridinyl]oxy]acetic acid
CID 176990713
(5S)-3-[2-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-5-amine
CID 176990733
2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid
CID 177174688
fluoro 2-[[4-[2-[[(S)-[(3R)-7-fluoro-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]-phenylmethyl]amino]ethyl]-2-pyridinyl]oxy]acetate
CID 176990679
(3S)-N-ethyl-3-[(R)-[[(2R)-2-(6-methoxy-3-pyridinyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxamide
CID 177174471
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
fluorobenzene;2-[3-[1-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 176991406
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
2-(2-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 62394143
N-[2-[[cyclopropyl(phenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 61313757
1-[4-[1-[[(R)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990828

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid (CID 176990702) is 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid is CC(CN[C@H](c1ccccc1)[C@H]1CNc2cccnc2C1)c1ccc(F)c(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is HYAPYPUMLOGMIR-SQUZZRKISA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-18(20-11-12-23(29)22(14-20)28(2,3)27(33)34)16-32-26(19-8-5-4-6-9-19)21-15-25-24(31-17-21)10-7-13-30-25/h4-14,18,21,26,31-32H,15-17H2,1-3H3,(H,33,34)/t18?,21-,26-/m1/s1.
What are the key properties of 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid?
2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 461.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[1-[[(S)-phenyl-[(3R)-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]methyl]amino]propan-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 176990702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).