(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid

C12H19NO6 — CID 18341300

IUPAC(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-6-7(9(14)15)8(10(16)17)13-11(18)19-12(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,13,18)(H,14,15)(H,16,17)/t7-,8+/m0/s1
InChIKeyDBWJHHWDBASYHE-JGVFFNPUSA-N
MW273.28 g/mol
LogP1.24
Rot. Bonds6

About (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid

(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid (PubChem CID 18341300) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
PubChem CID18341300
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-5-6-7(9(14)15)8(10(16)17)13-11(18)19-12(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,13,18)(H,14,15)(H,16,17)/t7-,8+/m0/s1
InChIKeyDBWJHHWDBASYHE-JGVFFNPUSA-N
XLogP1.24
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid?
The IUPAC name of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid (CID 18341300) is (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid?
The canonical SMILES for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid is C=CC[C@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid?
The InChIKey is DBWJHHWDBASYHE-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-6-7(9(14)15)8(10(16)17)13-11(18)19-12(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,13,18)(H,14,15)(H,16,17)/t7-,8+/m0/s1.
What are the key properties of (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid?
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid has a molecular weight of 273.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 18341300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).