(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

C12H21NO4 — CID 122173600

IUPAC(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyXIWUKCHYUNMNFR-SECBINFHSA-N
MW243.30 g/mol
LogP2.32
Rot. Bonds5

About (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid

(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (PubChem CID 122173600) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
PubChem CID122173600
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
SMILESC=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyXIWUKCHYUNMNFR-SECBINFHSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.32
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

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
3-hydroxypropyl (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 170066211
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The IUPAC name of (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid (CID 122173600) is (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid.
What is the SMILES notation for (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The canonical SMILES for (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is C=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
The InChIKey is XIWUKCHYUNMNFR-SECBINFHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h9H,1,6-7H2,2-5H3,(H,13,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid?
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid is sourced from PubChem (CID 122173600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).