(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid

C31H26ClN3O7 — CID 118599497

IUPAC(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1cn(C)nc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClN3O7/c1-34-16-26(28(33-34)29(37)18-11-13-19(32)14-12-18)35(25(30(38)39)15-27(36)41-2)31(40)42-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,16,24-25H,15,17H2,1-2H3,(H,38,39)/t25-/m0/s1
InChIKeyLWRFZJUMUZUDDA-VWLOTQADSA-N
MW588.02 g/mol
LogP5.08
Rot. Bonds9

About (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 118599497) has the molecular formula C31H26ClN3O7 and a molecular weight of 588.02 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID118599497
Molecular FormulaC31H26ClN3O7
Molecular Weight588.02 g/mol
Exact Mass587.15
IUPAC Name(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1cn(C)nc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H26ClN3O7/c1-34-16-26(28(33-34)29(37)18-11-13-19(32)14-12-18)35(25(30(38)39)15-27(36)41-2)31(40)42-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,16,24-25H,15,17H2,1-2H3,(H,38,39)/t25-/m0/s1
InChIKeyLWRFZJUMUZUDDA-VWLOTQADSA-N
XLogP5.08
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.02
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]amino]butanedioate
CID 118644791
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 172529821
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602
2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
CID 103893223
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 118599497) is (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)c1cn(C)nc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is LWRFZJUMUZUDDA-VWLOTQADSA-N. The full InChI is InChI=1S/C31H26ClN3O7/c1-34-16-26(28(33-34)29(37)18-11-13-19(32)14-12-18)35(25(30(38)39)15-27(36)41-2)31(40)42-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,16,24-25H,15,17H2,1-2H3,(H,38,39)/t25-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 588.02 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-chlorobenzoyl)-1-methylpyrazol-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 118599497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).