3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid

C11H21NO4S — CID 130639379

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(7-9(13)14)17-6-5-12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyBTZGPAGUDYQOPF-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.11
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid (PubChem CID 130639379) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
PubChem CID130639379
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(7-9(13)14)17-6-5-12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyBTZGPAGUDYQOPF-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
CID 50986501
tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558363
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166331091
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid (CID 130639379) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid is CC(CC(=O)O)SCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid?
The InChIKey is BTZGPAGUDYQOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(7-9(13)14)17-6-5-12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid has a molecular weight of 263.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 130639379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).