3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride

C21H43ClN2O7 — CID 159683412

IUPAC3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NC(CC1CC1)C(=O)O.COC(=O)C(O)C(N)CC1CC1.Cl
InChIInChI=1S/C11H19NO4.C8H15NO3.2CH4.ClH/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7;1-12-8(11)7(10)6(9)4-5-2-3-5;;;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);5-7,10H,2-4,9H2,1H3;2*1H4;1H
InChIKeyYQRZQYCAVJMUSV-UHFFFAOYSA-N
MW471.04 g/mol
LogP3.11
Rot. Bonds8

About 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride

3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride (PubChem CID 159683412) has the molecular formula C21H43ClN2O7 and a molecular weight of 471.04 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride.

Molecular Properties

Compound Name3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride
PubChem CID159683412
Molecular FormulaC21H43ClN2O7
Molecular Weight471.04 g/mol
Exact Mass470.28
IUPAC Name3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NC(CC1CC1)C(=O)O.COC(=O)C(O)C(N)CC1CC1.Cl
InChIInChI=1S/C11H19NO4.C8H15NO3.2CH4.ClH/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7;1-12-8(11)7(10)6(9)4-5-2-3-5;;;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);5-7,10H,2-4,9H2,1H3;2*1H4;1H
InChIKeyYQRZQYCAVJMUSV-UHFFFAOYSA-N
XLogP3.11
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
CID 140883558
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70225196
3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride?
The IUPAC name of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride (CID 159683412) is 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride.
What is the SMILES notation for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride?
The canonical SMILES for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride is C.C.CC(C)(C)OC(=O)NC(CC1CC1)C(=O)O.COC(=O)C(O)C(N)CC1CC1.Cl.
What is the InChIKey of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride?
The InChIKey is YQRZQYCAVJMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C8H15NO3.2CH4.ClH/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7;1-12-8(11)7(10)6(9)4-5-2-3-5;;;/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);5-7,10H,2-4,9H2,1H3;2*1H4;1H.
What are the key properties of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride?
3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride has a molecular weight of 471.04 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 3-amino-4-cyclopropyl-2-hydroxybutanoate;hydrochloride is sourced from PubChem (CID 159683412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).