methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate

C17H20N2O4 — CID 69435371

IUPACmethyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1N)C(C)OC
InChIInChI=1S/C17H20N2O4/c1-10(22-2)15(17(21)23-3)19-16(20)13-8-11-6-4-5-7-12(11)9-14(13)18/h4-10,15H,18H2,1-3H3,(H,19,20)/t10?,15-/m0/s1
InChIKeyKYRFGKICKNGOOD-WRXSAAJRSA-N
MW316.36 g/mol
LogP1.73
Rot. Bonds5

About methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate

methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate (PubChem CID 69435371) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate
PubChem CID69435371
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1N)C(C)OC
InChIInChI=1S/C17H20N2O4/c1-10(22-2)15(17(21)23-3)19-16(20)13-8-11-6-4-5-7-12(11)9-14(13)18/h4-10,15H,18H2,1-3H3,(H,19,20)/t10?,15-/m0/s1
InChIKeyKYRFGKICKNGOOD-WRXSAAJRSA-N
XLogP1.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-propan-2-yloxybutanoate
CID 69439961
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]propanoate
CID 61209553
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
3-amino-N-(2-methoxypropyl)naphthalene-2-carboxamide
CID 102694900
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-ethoxypropanoate
CID 69431961
3-amino-N-[(1R)-1-(furan-2-yl)ethyl]naphthalene-2-carboxamide
CID 81392741
(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoic acid
CID 141145790
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
3-amino-N-hexan-3-ylnaphthalene-2-carboxamide
CID 62117269
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
CID 57450480

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate?
The IUPAC name of methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate (CID 69435371) is methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate?
The canonical SMILES for methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate is COC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1N)C(C)OC.
What is the InChIKey of methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate?
The InChIKey is KYRFGKICKNGOOD-WRXSAAJRSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(22-2)15(17(21)23-3)19-16(20)13-8-11-6-4-5-7-12(11)9-14(13)18/h4-10,15H,18H2,1-3H3,(H,19,20)/t10?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate?
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate has a molecular weight of 316.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-methoxybutanoate is sourced from PubChem (CID 69435371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).