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

C18H22N2O3 — CID 59948762

IUPACmethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O3/c1-4-11(2)16(18(22)23-3)20-17(21)14-9-10-15(19)13-8-6-5-7-12(13)14/h5-11,16H,4,19H2,1-3H3,(H,20,21)/t11?,16-/m0/s1
InChIKeyPPURADFAYDHFNM-NBFOKTCDSA-N
MW314.38 g/mol
LogP2.74
Rot. Bonds5

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

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate (PubChem CID 59948762) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
PubChem CID59948762
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC
InChIInChI=1S/C18H22N2O3/c1-4-11(2)16(18(22)23-3)20-17(21)14-9-10-15(19)13-8-6-5-7-12(13)14/h5-11,16H,4,19H2,1-3H3,(H,20,21)/t11?,16-/m0/s1
InChIKeyPPURADFAYDHFNM-NBFOKTCDSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.74
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 (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl 2-[[2-(ethylamino)benzoyl]amino]-3-methylpentanoate
CID 63107982
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604
methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269609
methyl (2S,3S)-2-[[2-(furan-2-carbonylamino)benzoyl]amino]-3-methylpentanoate
CID 7033926
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate (CID 59948762) is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)c1ccc(N)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate?
The InChIKey is PPURADFAYDHFNM-NBFOKTCDSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-11(2)16(18(22)23-3)20-17(21)14-9-10-15(19)13-8-6-5-7-12(13)14/h5-11,16H,4,19H2,1-3H3,(H,20,21)/t11?,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate?
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methylpentanoate has a molecular weight of 314.38 g/mol, XLogP of 2.74, 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-methylpentanoate is sourced from PubChem (CID 59948762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).