benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate

C25H35N3O6S — CID 67674550

IUPACbenzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCNN=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6S/c1-2-3-18-35(31,32)27-24(25(29)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-26-28-30/h4,6-7,10-15,24,27H,2-3,5,8-9,16-20H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyVEGRMJFFPLPHFC-DEOSSOPVSA-N
MW505.64 g/mol
LogP3.88
Rot. Bonds18

About benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate

benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate (PubChem CID 67674550) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
PubChem CID67674550
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Namebenzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCNN=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H35N3O6S/c1-2-3-18-35(31,32)27-24(25(29)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-26-28-30/h4,6-7,10-15,24,27H,2-3,5,8-9,16-20H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyVEGRMJFFPLPHFC-DEOSSOPVSA-N
XLogP3.88
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418
benzyl 2-(butylsulfonylamino)-3-(4-iodophenyl)propanoate
CID 140990978
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid
CID 10604243
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate (CID 67674550) is benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCNN=O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate?
The InChIKey is VEGRMJFFPLPHFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-2-3-18-35(31,32)27-24(25(29)34-20-22-10-6-4-7-11-22)19-21-12-14-23(15-13-21)33-17-9-5-8-16-26-28-30/h4,6-7,10-15,24,27H,2-3,5,8-9,16-20H2,1H3,(H,26,30)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate?
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate has a molecular weight of 505.64 g/mol, XLogP of 3.88, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate is sourced from PubChem (CID 67674550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).