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

C21H20N2O3 — CID 59949188

IUPACmethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13,22H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyLBFIAMFTZYKTAE-IBGZPJMESA-N
MW348.40 g/mol
LogP2.94
Rot. Bonds5

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

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 59949188) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID59949188
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13,22H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyLBFIAMFTZYKTAE-IBGZPJMESA-N
XLogP2.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate (CID 59949188) is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is LBFIAMFTZYKTAE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-21(25)19(13-14-7-3-2-4-8-14)23-20(24)17-11-12-18(22)16-10-6-5-9-15(16)17/h2-12,19H,13,22H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59949188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).