(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid

C18H22ClN3O3 — CID 97233551

IUPAC(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@@H](CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10(17-11(2)21-22(4)12(17)3)18(25)20-15(9-16(23)24)13-7-5-6-8-14(13)19/h5-8,10,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,15+/m1/s1
InChIKeyXIXRFEPPKJCLTG-BMIGLBTASA-N
MW363.85 g/mol
LogP3.13
Rot. Bonds6

About (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid

(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid (PubChem CID 97233551) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
PubChem CID97233551
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@@H](CC(=O)O)c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10(17-11(2)21-22(4)12(17)3)18(25)20-15(9-16(23)24)13-7-5-6-8-14(13)19/h5-8,10,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,15+/m1/s1
InChIKeyXIXRFEPPKJCLTG-BMIGLBTASA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
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N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935380
(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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CID 95272023
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CID 115580073
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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(2R)-N-[(R)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95159026
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8599075
(2R)-N-[(2-methoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94796021
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid (CID 97233551) is (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid is Cc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@@H](CC(=O)O)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
The InChIKey is XIXRFEPPKJCLTG-BMIGLBTASA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10(17-11(2)21-22(4)12(17)3)18(25)20-15(9-16(23)24)13-7-5-6-8-14(13)19/h5-8,10,15H,9H2,1-4H3,(H,20,25)(H,23,24)/t10-,15+/m1/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid?
(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid has a molecular weight of 363.85 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 97233551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).