benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid

C35H46N2O8S — CID 123377917

IUPACbenzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
SMILESCC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1.C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H25NO3.C10H13NO2.C7H8O3S/c1-3-15-10-7-11-16(15)17(20)19-13(2)18(21)22-12-14-8-5-4-6-9-14;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,19,20);2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-,16-;8-;/m11./s1
InChIKeySWZFMGWOOFGWDV-INQLDQTOSA-N
MW654.83 g/mol
LogP5.38
Rot. Bonds10

About benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid

benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid (PubChem CID 123377917) has the molecular formula C35H46N2O8S and a molecular weight of 654.83 g/mol. Its IUPAC name is benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
PubChem CID123377917
Molecular FormulaC35H46N2O8S
Molecular Weight654.83 g/mol
Exact Mass654.30
IUPAC Namebenzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
SMILESCC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1.C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H25NO3.C10H13NO2.C7H8O3S/c1-3-15-10-7-11-16(15)17(20)19-13(2)18(21)22-12-14-8-5-4-6-9-14;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,19,20);2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-,16-;8-;/m11./s1
InChIKeySWZFMGWOOFGWDV-INQLDQTOSA-N
XLogP5.38
TPSA162.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(1R,2S)-2-[(4R)-4-[[(1R,2S)-2-[(4R)-4-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]-3-oxopentyl]cyclopentanecarbonyl]amino]propanoate
CID 58271746
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
CID 160737709
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid (CID 123377917) is benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid is CC[C@@H]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OCc1ccccc1.C[C@@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid?
The InChIKey is SWZFMGWOOFGWDV-INQLDQTOSA-N. The full InChI is InChI=1S/C18H25NO3.C10H13NO2.C7H8O3S/c1-3-15-10-7-11-16(15)17(20)19-13(2)18(21)22-12-14-8-5-4-6-9-14;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,19,20);2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t13-,15-,16-;8-;/m11./s1.
What are the key properties of benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid?
benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid has a molecular weight of 654.83 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 123377917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).