2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C25H39N5O5 — CID 174203183

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C25H39N5O5/c1-25(2,3)35-24(34)29-20(23(32)33)15-27-22(31)18-8-5-13-30(16-18)14-6-9-19-11-10-17-7-4-12-26-21(17)28-19/h10-11,18,20H,4-9,12-16H2,1-3H3,(H,26,28)(H,27,31)(H,29,34)(H,32,33)/t18-,20?/m1/s1
InChIKeyVCOMXVLBLGDUGS-QSVWIEALSA-N
MW489.62 g/mol
LogP2.18
Rot. Bonds9

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 174203183) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID174203183
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C25H39N5O5/c1-25(2,3)35-24(34)29-20(23(32)33)15-27-22(31)18-8-5-13-30(16-18)14-6-9-19-11-10-17-7-4-12-26-21(17)28-19/h10-11,18,20H,4-9,12-16H2,1-3H3,(H,26,28)(H,27,31)(H,29,34)(H,32,33)/t18-,20?/m1/s1
InChIKeyVCOMXVLBLGDUGS-QSVWIEALSA-N
XLogP2.18
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121365
(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121857
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121460
2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
2-[[(1R,2R)-2-(3-methoxypyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203401
2-[[(1R,2R)-2-[(3S)-3-methoxypyrrolidine-1-carbonyl]cyclohexanecarbonyl]amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203399
(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121853
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192796
(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid
CID 174340386
(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121711
2-naphthalen-1-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121397
(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
CID 165121754

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 174203183) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is VCOMXVLBLGDUGS-QSVWIEALSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-25(2,3)35-24(34)29-20(23(32)33)15-27-22(31)18-8-5-13-30(16-18)14-6-9-19-11-10-17-7-4-12-26-21(17)28-19/h10-11,18,20H,4-9,12-16H2,1-3H3,(H,26,28)(H,27,31)(H,29,34)(H,32,33)/t18-,20?/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 489.62 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174203183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).