[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride

C21H33ClN2O5 — CID 46935248

IUPAC[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)C(C)(C)CC.Cl
InChIInChI=1S/C21H32N2O5.ClH/c1-7-20(3,4)18(25)27-15-10-9-13(11-14(22)17(23)24)12-16(15)28-19(26)21(5,6)8-2;/h9-10,12,14H,7-8,11,22H2,1-6H3,(H2,23,24);1H/t14-;/m0./s1
InChIKeyQMRSWGJRZZGPTK-UQKRIMTDSA-N
MW428.96 g/mol
LogP3.15
Rot. Bonds9

About [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride (PubChem CID 46935248) has the molecular formula C21H33ClN2O5 and a molecular weight of 428.96 g/mol. Its IUPAC name is [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Name[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride
PubChem CID46935248
Molecular FormulaC21H33ClN2O5
Molecular Weight428.96 g/mol
Exact Mass428.21
IUPAC Name[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)C(C)(C)CC.Cl
InChIInChI=1S/C21H32N2O5.ClH/c1-7-20(3,4)18(25)27-15-10-9-13(11-14(22)17(23)24)12-16(15)28-19(26)21(5,6)8-2;/h9-10,12,14H,7-8,11,22H2,1-6H3,(H2,23,24);1H/t14-;/m0./s1
InChIKeyQMRSWGJRZZGPTK-UQKRIMTDSA-N
XLogP3.15
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91167511
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91469064
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66951404
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 16739134
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66944783
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90892284
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
CID 66946147

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride?
The IUPAC name of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride (CID 46935248) is [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride.
What is the SMILES notation for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride?
The canonical SMILES for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride is CCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(N)=O)cc1OC(=O)C(C)(C)CC.Cl.
What is the InChIKey of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride?
The InChIKey is QMRSWGJRZZGPTK-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H32N2O5.ClH/c1-7-20(3,4)18(25)27-15-10-9-13(11-14(22)17(23)24)12-16(15)28-19(26)21(5,6)8-2;/h9-10,12,14H,7-8,11,22H2,1-6H3,(H2,23,24);1H/t14-;/m0./s1.
What are the key properties of [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride?
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2,3-diamino-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 46935248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).