acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate

C21H27N3O7S — CID 70047903

IUPACacetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H23N3O5S.C2H4O2/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21;1-2(3)4/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21);1H3,(H,3,4)/t13-;/m0./s1
InChIKeyRLTVISYWBMFUEP-ZOWNYOTGSA-N
MW465.53 g/mol
LogP1.52
Rot. Bonds9

About acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate

acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate (PubChem CID 70047903) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate.

Molecular Properties

Compound Nameacetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
PubChem CID70047903
Molecular FormulaC21H27N3O7S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC Nameacetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H23N3O5S.C2H4O2/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21;1-2(3)4/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21);1H3,(H,3,4)/t13-;/m0./s1
InChIKeyRLTVISYWBMFUEP-ZOWNYOTGSA-N
XLogP1.52
TPSA168.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
methyl 2-[4-[2-[benzenesulfonyl-[(4-carbamimidoylphenyl)methyl]amino]ethyl]phenoxy]acetate
CID 54055062
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
ethyl 2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 893339
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
CID 139659403
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The IUPAC name of acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate (CID 70047903) is acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate.
What is the SMILES notation for acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The canonical SMILES for acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate is CC(=O)O.[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The InChIKey is RLTVISYWBMFUEP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H23N3O5S.C2H4O2/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21;1-2(3)4/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21);1H3,(H,3,4)/t13-;/m0./s1.
What are the key properties of acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate has a molecular weight of 465.53 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate is sourced from PubChem (CID 70047903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).