(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

C22H29N3O5 — CID 58005209

IUPAC(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
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)/t18-/m1/s1
InChIKeyDKJVMKXNHZLKIK-GOSISDBHSA-N
MW415.49 g/mol
LogP1.61
Rot. Bonds10

About (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 58005209) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID58005209
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
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)/t18-/m1/s1
InChIKeyDKJVMKXNHZLKIK-GOSISDBHSA-N
XLogP1.61
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916
(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
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (CID 58005209) is (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is COc1ccc(NC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)cc1OCc1ccccc1.
What is the InChIKey of (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is DKJVMKXNHZLKIK-GOSISDBHSA-N. 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)/t18-/m1/s1.
What are the key properties of (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 415.49 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 58005209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).