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

C22H30N3O5+ — CID 58005210

IUPAC[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
SMILESCOc1ccc(NC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C22H29N3O5/c1-25(2,3)14-18(13-21(26)27)24-22(28)23-17-10-11-19(29-4)20(12-17)30-15-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t18-/m1/s1
InChIKeyDKJVMKXNHZLKIK-GOSISDBHSA-O
MW416.50 g/mol
LogP2.95
Rot. Bonds10

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

[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium (PubChem CID 58005210) has the molecular formula C22H30N3O5+ and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
PubChem CID58005210
Molecular FormulaC22H30N3O5+
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
SMILESCOc1ccc(NC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C22H29N3O5/c1-25(2,3)14-18(13-21(26)27)24-22(28)23-17-10-11-19(29-4)20(12-17)30-15-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t18-/m1/s1
InChIKeyDKJVMKXNHZLKIK-GOSISDBHSA-O
XLogP2.95
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 58005209
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-(phenylcarbamoylamino)propanamide
CID 55683457
1-(3-benzyl-4-methoxyphenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110891041
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
1-(4-methoxy-3-prop-2-enoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71459467
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-2-phenylbutanamide
CID 43068285
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea
CID 78075910

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium (CID 58005210) is [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium is COc1ccc(NC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)cc1OCc1ccccc1.
What is the InChIKey of [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
The InChIKey is DKJVMKXNHZLKIK-GOSISDBHSA-O. The full InChI is InChI=1S/C22H29N3O5/c1-25(2,3)14-18(13-21(26)27)24-22(28)23-17-10-11-19(29-4)20(12-17)30-15-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3,(H2-,23,24,26,27,28)/p+1/t18-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium has a molecular weight of 416.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium is sourced from PubChem (CID 58005210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).