3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium

C15H23FmN3O8S — CID 59081423

IUPAC3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium
SMILESCOC(=O)NCCOCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1.[Fm]
InChIInChI=1S/C15H23N3O8S.Fm/c1-24-15(21)17-6-7-25-8-9-26-11-2-4-12(5-3-11)27(22,23)18-13(10-16)14(19)20;/h2-5,13,18H,6-10,16H2,1H3,(H,17,21)(H,19,20);
InChIKeyJFRWNQOUSHJUCJ-UHFFFAOYSA-N
MW662.43 g/mol
LogP-0.87
Rot. Bonds12

About 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium

3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium (PubChem CID 59081423) has the molecular formula C15H23FmN3O8S and a molecular weight of 662.43 g/mol. Its IUPAC name is 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium.

Molecular Properties

Compound Name3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium
PubChem CID59081423
Molecular FormulaC15H23FmN3O8S
Molecular Weight662.43 g/mol
Exact Mass662.22
IUPAC Name3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium
SMILESCOC(=O)NCCOCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1.[Fm]
InChIInChI=1S/C15H23N3O8S.Fm/c1-24-15(21)17-6-7-25-8-9-26-11-2-4-12(5-3-11)27(22,23)18-13(10-16)14(19)20;/h2-5,13,18H,6-10,16H2,1H3,(H,17,21)(H,19,20);
InChIKeyJFRWNQOUSHJUCJ-UHFFFAOYSA-N
XLogP-0.87
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.43
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
CID 71858268
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
N-(1-amino-4-methylpentan-2-yl)-4-(2-ethoxyethoxy)benzenesulfonamide
CID 119983396
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
(2R)-2-[[4-(2-ethoxyethoxy)phenyl]sulfonylamino]propanamide
CID 94799409
(2R)-4-fluoro-2-[(4-methoxyphenyl)sulfonylamino]pent-4-enoic acid
CID 89120204
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium?
The IUPAC name of 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium (CID 59081423) is 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium.
What is the SMILES notation for 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium?
The canonical SMILES for 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium is COC(=O)NCCOCCOc1ccc(S(=O)(=O)NC(CN)C(=O)O)cc1.[Fm].
What is the InChIKey of 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium?
The InChIKey is JFRWNQOUSHJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O8S.Fm/c1-24-15(21)17-6-7-25-8-9-26-11-2-4-12(5-3-11)27(22,23)18-13(10-16)14(19)20;/h2-5,13,18H,6-10,16H2,1H3,(H,17,21)(H,19,20);.
What are the key properties of 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium?
3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium has a molecular weight of 662.43 g/mol, XLogP of -0.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]phenyl]sulfonylamino]propanoic acid;fermium is sourced from PubChem (CID 59081423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).