(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C12H21NO4 — CID 146999621

IUPAC(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESC=C(C(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-7(2)8(3)9(10(14)15)13-11(16)17-12(4,5)6/h7,9H,3H2,1-2,4-6H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyARTXPRZSHMYSPN-VIFPVBQESA-N
MW243.30 g/mol
LogP2.18
Rot. Bonds4

About (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 146999621) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID146999621
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESC=C(C(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-7(2)8(3)9(10(14)15)13-11(16)17-12(4,5)6/h7,9H,3H2,1-2,4-6H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyARTXPRZSHMYSPN-VIFPVBQESA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798
(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
CID 138546161
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
CID 117064409
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 146999621) is (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is C=C(C(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is ARTXPRZSHMYSPN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(2)8(3)9(10(14)15)13-11(16)17-12(4,5)6/h7,9H,3H2,1-2,4-6H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 146999621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).