methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate

C16H18N2O4 — CID 59948439

IUPACmethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC
InChIInChI=1S/C16H18N2O4/c1-21-9-14(16(20)22-2)18-15(19)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8,14H,9,17H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyHRYCJNREVLANJJ-AWEZNQCLSA-N
MW302.33 g/mol
LogP1.34
Rot. Bonds5

About methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate (PubChem CID 59948439) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
PubChem CID59948439
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC
InChIInChI=1S/C16H18N2O4/c1-21-9-14(16(20)22-2)18-15(19)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8,14H,9,17H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyHRYCJNREVLANJJ-AWEZNQCLSA-N
XLogP1.34
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate?
The IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate (CID 59948439) is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate is COC[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate?
The InChIKey is HRYCJNREVLANJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-9-14(16(20)22-2)18-15(19)12-7-8-13(17)11-6-4-3-5-10(11)12/h3-8,14H,9,17H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate?
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate has a molecular weight of 302.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate is sourced from PubChem (CID 59948439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).