benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate

C20H27N3O4 — CID 58633167

IUPACbenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](Cc1ccn[nH]1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-17(20(25)27-13-15-7-5-4-6-8-15)22-18(19(24)26-3)12-16-9-10-21-23-16/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyQUUFZOUBBSZIKD-ROUUACIJSA-N
MW373.45 g/mol
LogP2.24
Rot. Bonds10

About benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate (PubChem CID 58633167) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate
PubChem CID58633167
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Namebenzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](Cc1ccn[nH]1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-17(20(25)27-13-15-7-5-4-6-8-15)22-18(19(24)26-3)12-16-9-10-21-23-16/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,21,23)/t17-,18-/m0/s1
InChIKeyQUUFZOUBBSZIKD-ROUUACIJSA-N
XLogP2.24
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate with MolForge

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Related Compounds

WO2022043374, Example 23
CID 162680102
[2-(diethylamino)phenyl]methyl (6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 97255820
1H-pyrazol-5-ylmethyl (2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoate
CID 176337789
(2R)-2-{[(benzyloxy)carbonyl]amino}-4-[3-(trifluoromethyl)-1H-pyrazol-4-yl]butanoic acid
CID 165924417
2-{[(benzyloxy)carbonyl]amino}-4-[3-(trifluoromethyl)-1H-pyrazol-4-yl]butanoic acid
CID 165931017
Tert-butyl 3-[3-methoxy-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-oxopropyl]pyrazole-1-carboxylate
CID 22144216
2-[1-methoxycarbonyl-2-(1H-pyrazol-3-yl)-ethylamino]-4-methyl pentanoic acid benzyl ester
CID 23573178
methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate
CID 54570913
tert-butyl 3-[(2S)-3-methoxy-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-3-oxopropyl]pyrazole-1-carboxylate
CID 58633112
2-[2-(1-Benzylpyrazol-3-yl)-1-methoxycarbonyl-ethylamino]-4-methylpentanoic acid benzyl ester
CID 69593160
(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid;1H-pyrazole
CID 70042653
3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid
CID 70043272

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate (CID 58633167) is benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](Cc1ccn[nH]1)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate?
The InChIKey is QUUFZOUBBSZIKD-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)11-17(20(25)27-13-15-7-5-4-6-8-15)22-18(19(24)26-3)12-16-9-10-21-23-16/h4-10,14,17-18,22H,11-13H2,1-3H3,(H,21,23)/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate has a molecular weight of 373.45 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 58633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).