[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C30H30N2O5 — CID 54446740

IUPAC[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)ON(C(N)=O)C(C)c3ccc(OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C30H30N2O5/c1-20(24-9-10-26-18-28(35-3)16-13-25(26)17-24)29(33)37-32(30(31)34)21(2)23-11-14-27(15-12-23)36-19-22-7-5-4-6-8-22/h4-18,20-21H,19H2,1-3H3,(H2,31,34)/t20-,21?/m0/s1
InChIKeyWSAVMXOPZKEHSF-BGERDNNASA-N
MW498.58 g/mol
LogP6.13
Rot. Bonds8

About [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 54446740) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID54446740
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)ON(C(N)=O)C(C)c3ccc(OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C30H30N2O5/c1-20(24-9-10-26-18-28(35-3)16-13-25(26)17-24)29(33)37-32(30(31)34)21(2)23-11-14-27(15-12-23)36-19-22-7-5-4-6-8-22/h4-18,20-21H,19H2,1-3H3,(H2,31,34)/t20-,21?/m0/s1
InChIKeyWSAVMXOPZKEHSF-BGERDNNASA-N
XLogP6.13
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
1-hydroxy-1-[1-(6-phenylmethoxynaphthalen-2-yl)ethyl]urea
CID 54481028
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 54789941
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 22408563
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 84881337
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952277
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951977
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735

Frequently Asked Questions

What is the IUPAC name of [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 54446740) is [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)ON(C(N)=O)C(C)c3ccc(OCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is WSAVMXOPZKEHSF-BGERDNNASA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20(24-9-10-26-18-28(35-3)16-13-25(26)17-24)29(33)37-32(30(31)34)21(2)23-11-14-27(15-12-23)36-19-22-7-5-4-6-8-22/h4-18,20-21H,19H2,1-3H3,(H2,31,34)/t20-,21?/m0/s1.
What are the key properties of [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 498.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 54446740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).