(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H28N2O6 — CID 135742639

IUPAC(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24)/b19-10+/t11-/m0/s1
InChIKeyJONCDJKRGMZBBL-VSMYLPJWSA-N
MW368.43 g/mol
LogP2.63
Rot. Bonds5

About (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 135742639) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID135742639
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Name(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24)/b19-10+/t11-/m0/s1
InChIKeyJONCDJKRGMZBBL-VSMYLPJWSA-N
XLogP2.63
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoic acid
CID 136933556
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-3-[[methanesulfonamido(methylsulfanyl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59640677
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 135742639) is (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C/C(=N\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JONCDJKRGMZBBL-VSMYLPJWSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-10(14-12(21)7-18(5,6)8-13(14)22)19-9-11(15(23)24)20-16(25)26-17(2,3)4/h11,21H,7-9H2,1-6H3,(H,20,25)(H,23,24)/b19-10+/t11-/m0/s1.
What are the key properties of (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 135742639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).