2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid

C9H17NO7S — CID 167726879

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H17NO7S/c1-9(2,3)17-8(13)10-6(7(11)12)4-5-18(14,15)16/h6H,4-5H2,1-3H3,(H,10,13)(H,11,12)(H,14,15,16)
InChIKeyFCJSNRNQGYDBPK-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.24
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid (PubChem CID 167726879) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
PubChem CID167726879
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H17NO7S/c1-9(2,3)17-8(13)10-6(7(11)12)4-5-18(14,15)16/h6H,4-5H2,1-3H3,(H,10,13)(H,11,12)(H,14,15,16)
InChIKeyFCJSNRNQGYDBPK-UHFFFAOYSA-N
XLogP0.24
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfinylbutanoic acid
CID 12919688
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
3-fluorosulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139806912
CID 163724094
CID 163724094
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid (CID 167726879) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid is CC(C)(C)OC(=O)NC(CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid?
The InChIKey is FCJSNRNQGYDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO7S/c1-9(2,3)17-8(13)10-6(7(11)12)4-5-18(14,15)16/h6H,4-5H2,1-3H3,(H,10,13)(H,11,12)(H,14,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid is sourced from PubChem (CID 167726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).