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

C10H17NO4 — CID 131218171

IUPAC(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC=C(C(=O)O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h7H,1H2,2-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyDNEUOICQMJOZHF-ZETCQYMHSA-N
MW215.25 g/mol
LogP1.54
Rot. Bonds3

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

(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 131218171) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID131218171
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC=C(C(=O)O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h7H,1H2,2-5H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKeyDNEUOICQMJOZHF-ZETCQYMHSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
tert-butyl N-[(2R)-3-(1-aminoethenylsulfanyl)but-3-en-2-yl]carbamate
CID 134600236

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 131218171) is (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C=C(C(=O)O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is DNEUOICQMJOZHF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(8(12)13)7(2)11-9(14)15-10(3,4)5/h7H,1H2,2-5H3,(H,11,14)(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 131218171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).