3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

C22H40ClN3O7 — CID 158184281

IUPAC3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESC=CCNC(=O)C(O)C(N)CC1CC1.CC(C)(C)OC(=O)NC(CC1CC1)C(O)C(=O)O.Cl
InChIInChI=1S/C12H21NO5.C10H18N2O2.ClH/c1-12(2,3)18-11(17)13-8(6-7-4-5-7)9(14)10(15)16;1-2-5-12-10(14)9(13)8(11)6-7-3-4-7;/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16);2,7-9,13H,1,3-6,11H2,(H,12,14);1H
InChIKeyTWQWNTMZNVZLNN-UHFFFAOYSA-N
MW494.03 g/mol
LogP1.32
Rot. Bonds11

About 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride

3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (PubChem CID 158184281) has the molecular formula C22H40ClN3O7 and a molecular weight of 494.03 g/mol. Its IUPAC name is 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
PubChem CID158184281
Molecular FormulaC22H40ClN3O7
Molecular Weight494.03 g/mol
Exact Mass493.26
IUPAC Name3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
SMILESC=CCNC(=O)C(O)C(N)CC1CC1.CC(C)(C)OC(=O)NC(CC1CC1)C(O)C(=O)O.Cl
InChIInChI=1S/C12H21NO5.C10H18N2O2.ClH/c1-12(2,3)18-11(17)13-8(6-7-4-5-7)9(14)10(15)16;1-2-5-12-10(14)9(13)8(11)6-7-3-4-7;/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16);2,7-9,13H,1,3-6,11H2,(H,12,14);1H
InChIKeyTWQWNTMZNVZLNN-UHFFFAOYSA-N
XLogP1.32
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride
CID 159683412
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470
tert-butyl N-[2-[2-[[1-cyclopropyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane;2-methylpropane;propane
CID 143100521
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 94863793
tert-butyl N-[1-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
3-amino-2-hydroxy-N-prop-2-enylhexanamide;hydrochloride
CID 139291083
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154730311
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154729026

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The IUPAC name of 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride (CID 158184281) is 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is C=CCNC(=O)C(O)C(N)CC1CC1.CC(C)(C)OC(=O)NC(CC1CC1)C(O)C(=O)O.Cl.
What is the InChIKey of 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
The InChIKey is TWQWNTMZNVZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5.C10H18N2O2.ClH/c1-12(2,3)18-11(17)13-8(6-7-4-5-7)9(14)10(15)16;1-2-5-12-10(14)9(13)8(11)6-7-3-4-7;/h7-9,14H,4-6H2,1-3H3,(H,13,17)(H,15,16);2,7-9,13H,1,3-6,11H2,(H,12,14);1H.
What are the key properties of 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride?
3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride has a molecular weight of 494.03 g/mol, XLogP of 1.32, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclopropyl-2-hydroxy-N-prop-2-enylbutanamide;4-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 158184281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).