[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium

C18H22N3O4+ — CID 145473524

IUPAC[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium
SMILESCN(C(=O)N[C@@H](C[NH3+])CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21N3O4/c1-21(18(24)20-13(12-19)11-17(22)23)14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,13H,11-12,19H2,1H3,(H,20,24)(H,22,23)/p+1/t13-/m1/s1
InChIKeyCNTGGNZCARHROL-CYBMUJFWSA-O
MW344.39 g/mol
LogP1.71
Rot. Bonds7

About [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium

[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium (PubChem CID 145473524) has the molecular formula C18H22N3O4+ and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium
PubChem CID145473524
Molecular FormulaC18H22N3O4+
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium
SMILESCN(C(=O)N[C@@H](C[NH3+])CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21N3O4/c1-21(18(24)20-13(12-19)11-17(22)23)14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,13H,11-12,19H2,1H3,(H,20,24)(H,22,23)/p+1/t13-/m1/s1
InChIKeyCNTGGNZCARHROL-CYBMUJFWSA-O
XLogP1.71
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]pentanoic acid
CID 89472566
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
3-methoxy-4-[[(4-methoxyphenyl)-methylcarbamoyl]amino]butanoic acid
CID 103159199
N-methyl-4-(methylamino)-N-(4-phenoxyphenyl)butanamide;hydrochloride
CID 119758153
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
N-methyl-2-oxo-N-(4-phenoxyphenyl)nonanediamide
CID 70145141
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
2-[[(4-hydroxyphenyl)-methylcarbamoyl]amino]butanedioic acid
CID 107736952
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
(3R)-3-[[methyl-(4-phenoxyphenyl)sulfamoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25067152

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium?
The IUPAC name of [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium (CID 145473524) is [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium?
The canonical SMILES for [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium is CN(C(=O)N[C@@H](C[NH3+])CC(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium?
The InChIKey is CNTGGNZCARHROL-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H21N3O4/c1-21(18(24)20-13(12-19)11-17(22)23)14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,13H,11-12,19H2,1H3,(H,20,24)(H,22,23)/p+1/t13-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium?
[(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium has a molecular weight of 344.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[methyl-(4-phenoxyphenyl)carbamoyl]amino]propyl]azanium is sourced from PubChem (CID 145473524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).