(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

C13H26ClN3O3 — CID 119615222

IUPAC(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)NC(CN)C1CC1)C(C)C.Cl
InChIInChI=1S/C13H25N3O3.ClH/c1-8(2)12(16-11(17)7-19-3)13(18)15-10(6-14)9-4-5-9;/h8-10,12H,4-7,14H2,1-3H3,(H,15,18)(H,16,17);1H/t10?,12-;/m0./s1
InChIKeySETZSMRBSPWGKJ-RLVDVTLISA-N
MW307.82 g/mol
LogP0.05
Rot. Bonds8

About (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride

(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (PubChem CID 119615222) has the molecular formula C13H26ClN3O3 and a molecular weight of 307.82 g/mol. Its IUPAC name is (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
PubChem CID119615222
Molecular FormulaC13H26ClN3O3
Molecular Weight307.82 g/mol
Exact Mass307.17
IUPAC Name(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)NC(CN)C1CC1)C(C)C.Cl
InChIInChI=1S/C13H25N3O3.ClH/c1-8(2)12(16-11(17)7-19-3)13(18)15-10(6-14)9-4-5-9;/h8-10,12H,4-7,14H2,1-3H3,(H,15,18)(H,16,17);1H/t10?,12-;/m0./s1
InChIKeySETZSMRBSPWGKJ-RLVDVTLISA-N
XLogP0.05
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2,3-dimethylbutanamide
CID 65188578
N-(2-amino-1-cyclopropylethyl)-2-methoxypropanamide
CID 115737526
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 119457328
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119614272
N-(2-amino-1-cyclopropylethyl)-3-(2-methoxyethoxy)propanamide;hydrochloride
CID 119617078
(2S)-N-[(2R)-2-(ethylamino)propyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 120652434
N-(2-amino-1-cyclopropylethyl)-2-methyl-3-methylsulfanylpropanamide
CID 119613815
N-(2-amino-1-cyclohexylethyl)-2-(dimethylamino)-3-methylbutanamide;dihydrochloride
CID 119590156
N-(2-amino-1-cyclopropylethyl)-3-(2-methoxyethoxy)propanamide
CID 119617079
3-amino-N-(1-cyclopropyl-2-methoxyethyl)-2-methylbutanamide
CID 120504495

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride (CID 119615222) is (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is COCC(=O)N[C@H](C(=O)NC(CN)C1CC1)C(C)C.Cl.
What is the InChIKey of (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
The InChIKey is SETZSMRBSPWGKJ-RLVDVTLISA-N. The full InChI is InChI=1S/C13H25N3O3.ClH/c1-8(2)12(16-11(17)7-19-3)13(18)15-10(6-14)9-4-5-9;/h8-10,12H,4-7,14H2,1-3H3,(H,15,18)(H,16,17);1H/t10?,12-;/m0./s1.
What are the key properties of (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride?
(2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride has a molecular weight of 307.82 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-1-cyclopropylethyl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119615222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).