2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid

C10H20N2O4S — CID 7038712

IUPAC2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-2-3-4-11-8-6-17(15,16)7-9(8)12-5-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWGJQZZMFAUUWBD-DTWKUNHWSA-N
MW264.35 g/mol
LogP-0.78
Rot. Bonds7

About 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid

2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid (PubChem CID 7038712) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid
PubChem CID7038712
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESCCCCN[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O
InChIInChI=1S/C10H20N2O4S/c1-2-3-4-11-8-6-17(15,16)7-9(8)12-5-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWGJQZZMFAUUWBD-DTWKUNHWSA-N
XLogP-0.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
CID 123455642
2-(2-butylhydrazinyl)acetic acid
CID 90278440
2-(pentylamino)cyclopropane-1-carboxylic acid
CID 117027619
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
CID 63966904
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
CID 44657176
N-[2-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]ethyl]propanamide
CID 99975555
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
6-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-4,4-dimethylhexanoic acid
CID 65289067
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949
4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol
CID 106160353
methyl 3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propanoate
CID 60719747
4-(2-methylprop-2-enylamino)-1,1-dioxothiolan-3-ol
CID 114616796

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid (CID 7038712) is 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid is CCCCN[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O.
What is the InChIKey of 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The InChIKey is WGJQZZMFAUUWBD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-2-3-4-11-8-6-17(15,16)7-9(8)12-5-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid?
2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid has a molecular weight of 264.35 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid is sourced from PubChem (CID 7038712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).