(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid

C18H20ClN3O4 — CID 167944026

IUPAC(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid
SMILESCn1cc([C@@H]2CCO[C@@H]2C(=O)N[C@H](CC(=O)O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C18H20ClN3O4/c1-22-10-12(9-20-22)14-5-6-26-17(14)18(25)21-15(8-16(23)24)11-3-2-4-13(19)7-11/h2-4,7,9-10,14-15,17H,5-6,8H2,1H3,(H,21,25)(H,23,24)/t14-,15+,17-/m0/s1
InChIKeyGELQMGKAZUIAET-UXLLHSPISA-N
MW377.83 g/mol
LogP2.28
Rot. Bonds6

About (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid

(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid (PubChem CID 167944026) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid
PubChem CID167944026
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid
SMILESCn1cc([C@@H]2CCO[C@@H]2C(=O)N[C@H](CC(=O)O)c2cccc(Cl)c2)cn1
InChIInChI=1S/C18H20ClN3O4/c1-22-10-12(9-20-22)14-5-6-26-17(14)18(25)21-15(8-16(23)24)11-3-2-4-13(19)7-11/h2-4,7,9-10,14-15,17H,5-6,8H2,1H3,(H,21,25)(H,23,24)/t14-,15+,17-/m0/s1
InChIKeyGELQMGKAZUIAET-UXLLHSPISA-N
XLogP2.28
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

1-[1-(3-chlorophenyl)propyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
CID 71990564
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3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
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(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
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CID 120938260
(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
(1R,2R,3R)-2-(3-chlorophenyl)-N-hydroxy-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 88925008
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
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(2S)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2-phenylpropanamide
CID 129006215
N-[1-(3-chlorophenyl)propyl]morpholine-2-carboxamide;hydrochloride
CID 119716523
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
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N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid (CID 167944026) is (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid is Cn1cc([C@@H]2CCO[C@@H]2C(=O)N[C@H](CC(=O)O)c2cccc(Cl)c2)cn1.
What is the InChIKey of (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is GELQMGKAZUIAET-UXLLHSPISA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-22-10-12(9-20-22)14-5-6-26-17(14)18(25)21-15(8-16(23)24)11-3-2-4-13(19)7-11/h2-4,7,9-10,14-15,17H,5-6,8H2,1H3,(H,21,25)(H,23,24)/t14-,15+,17-/m0/s1.
What are the key properties of (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid?
(3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chlorophenyl)-3-[[(2S,3S)-3-(1-methylpyrazol-4-yl)oxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 167944026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).