[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium

C21H28N3O4+ — CID 25065916

IUPAC[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O4/c1-24(2,3)14-18(13-20(25)26)23-21(27)22-17-9-11-19(12-10-17)28-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H2-,22,23,25,26,27)/p+1/t18-/m1/s1
InChIKeyOERKXRJOLQPDBJ-GOSISDBHSA-O
MW386.47 g/mol
LogP2.94
Rot. Bonds9

About [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium (PubChem CID 25065916) has the molecular formula C21H28N3O4+ and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
PubChem CID25065916
Molecular FormulaC21H28N3O4+
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O4/c1-24(2,3)14-18(13-20(25)26)23-21(27)22-17-9-11-19(12-10-17)28-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H2-,22,23,25,26,27)/p+1/t18-/m1/s1
InChIKeyOERKXRJOLQPDBJ-GOSISDBHSA-O
XLogP2.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 58005210
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 58005209
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
(2S)-N-ethyl-N-methyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 124735239
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
[(2R)-3-carboxy-2-[7-(4-phenylphenoxy)heptylcarbamoylamino]propyl]-trimethylazanium
CID 44629010
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
CID 121482434
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
1-(4-phenylmethoxyphenyl)-3-(2-propan-2-yloxyphenyl)urea
CID 108992099

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium (CID 25065916) is [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)NC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The InChIKey is OERKXRJOLQPDBJ-GOSISDBHSA-O. The full InChI is InChI=1S/C21H27N3O4/c1-24(2,3)14-18(13-20(25)26)23-21(27)22-17-9-11-19(12-10-17)28-15-16-7-5-4-6-8-16/h4-12,18H,13-15H2,1-3H3,(H2-,22,23,25,26,27)/p+1/t18-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium has a molecular weight of 386.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 25065916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).