methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate

C9H17NO4S — CID 150398579

IUPACmethyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
SMILESCCC(C)OC(=O)NC(CS)C(=O)OC
InChIInChI=1S/C9H17NO4S/c1-4-6(2)14-9(12)10-7(5-15)8(11)13-3/h6-7,15H,4-5H2,1-3H3,(H,10,12)
InChIKeyHDGQNFVFVGSCNQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.98
Rot. Bonds5

About methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate

methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate (PubChem CID 150398579) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
PubChem CID150398579
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
SMILESCCC(C)OC(=O)NC(CS)C(=O)OC
InChIInChI=1S/C9H17NO4S/c1-4-6(2)14-9(12)10-7(5-15)8(11)13-3/h6-7,15H,4-5H2,1-3H3,(H,10,12)
InChIKeyHDGQNFVFVGSCNQ-UHFFFAOYSA-N
XLogP0.98
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262
methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
CID 87499575
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153
butan-2-yl N-methylsulfanylcarbamate
CID 139310202
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
CID 58349001
1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
CID 141087939
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate?
The IUPAC name of methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate (CID 150398579) is methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate is CCC(C)OC(=O)NC(CS)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate?
The InChIKey is HDGQNFVFVGSCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-6(2)14-9(12)10-7(5-15)8(11)13-3/h6-7,15H,4-5H2,1-3H3,(H,10,12).
What are the key properties of methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate?
methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate has a molecular weight of 235.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 150398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).