(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid

C12H21NO5 — CID 139208969

IUPAC(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-6-7-17-11(16)13-9(10(14)15)8(2)18-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKeyUGDHGXYMMWPCKS-BDAKNGLRSA-N
MW259.30 g/mol
LogP1.56
Rot. Bonds6

About (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid

(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 139208969) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID139208969
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-6-7-17-11(16)13-9(10(14)15)8(2)18-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKeyUGDHGXYMMWPCKS-BDAKNGLRSA-N
XLogP1.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 87326965
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 15601072
prop-2-enyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630010
prop-2-enyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630009
methyl (2R)-2-(dimethylsilylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 173345702
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 175971528
2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
CID 123840908
(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 175702835
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid (CID 139208969) is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is UGDHGXYMMWPCKS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-6-7-17-11(16)13-9(10(14)15)8(2)18-12(3,4)5/h6,8-9H,1,7H2,2-5H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid?
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).