[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium

C20H26N3O3+ — CID 8938445

IUPAC[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCCOC(=O)Nc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)21-17-12-10-16(11-13-17)19(24)22-18(14-23(2)3)15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t18-/m1/s1
InChIKeyOZSDEMWQDWRJJU-GOSISDBHSA-O
MW356.45 g/mol
LogP1.87
Rot. Bonds7

About [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium

[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8938445) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8938445
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESCCOC(=O)Nc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)21-17-12-10-16(11-13-17)19(24)22-18(14-23(2)3)15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t18-/m1/s1
InChIKeyOZSDEMWQDWRJJU-GOSISDBHSA-O
XLogP1.87
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938442
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
ethyl N-[4-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]phenyl]carbamate
CID 9155973
[(2S)-2-[[4-(furan-2-carbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937893
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
CID 8937909
ethyl N-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenyl]carbamate
CID 9427411
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
ethyl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-phenylpropanoate
CID 48588082
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8938445) is [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium is CCOC(=O)Nc1ccc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is OZSDEMWQDWRJJU-GOSISDBHSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)21-17-12-10-16(11-13-17)19(24)22-18(14-23(2)3)15-8-6-5-7-9-15/h5-13,18H,4,14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t18-/m1/s1.
What are the key properties of [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 356.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8938445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).