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

C23H36N4O4 — CID 146192796

IUPAC2-[(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
SMILESCC(C)(C)OC(=O)NC(CCN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(21(28)29)11-14-27-13-10-16(15-27)6-8-18-9-7-17-5-4-12-24-20(17)25-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,24,25)(H,26,30)(H,28,29)/t16-,19?/m0/s1
InChIKeyLBOJSZBDGRJJCZ-UCFFOFKASA-N
MW432.57 g/mol
LogP3.06
Rot. Bonds8

About 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

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 (PubChem CID 146192796) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146192796
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name2-[(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
SMILESCC(C)(C)OC(=O)NC(CCN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(21(28)29)11-14-27-13-10-16(15-27)6-8-18-9-7-17-5-4-12-24-20(17)25-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,24,25)(H,26,30)(H,28,29)/t16-,19?/m0/s1
InChIKeyLBOJSZBDGRJJCZ-UCFFOFKASA-N
XLogP3.06
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid
CID 134500433
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192768
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192753
2-(pyrazine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948324
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
(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
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 150824094
(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192691
2-[(1-propan-2-ylindazole-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948283
(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146208816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(CCN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is LBOJSZBDGRJJCZ-UCFFOFKASA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(21(28)29)11-14-27-13-10-16(15-27)6-8-18-9-7-17-5-4-12-24-20(17)25-18/h7,9,16,19H,4-6,8,10-15H2,1-3H3,(H,24,25)(H,26,30)(H,28,29)/t16-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146192796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).