(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid

C21H24N2O7 — CID 57063683

IUPAC(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)OC(=O)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-12(2)19(22)21(28)30-18(25)10-15(20(26)27)23-17(24)11-29-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11,22H2,1-2H3,(H,23,24)(H,26,27)/t15-,19-/m0/s1
InChIKeyXXLXICGOTALDQQ-KXBFYZLASA-N
MW416.43 g/mol
LogP1.23
Rot. Bonds9

About (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid

(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid (PubChem CID 57063683) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
PubChem CID57063683
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](N)C(=O)OC(=O)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-12(2)19(22)21(28)30-18(25)10-15(20(26)27)23-17(24)11-29-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11,22H2,1-2H3,(H,23,24)(H,26,27)/t15-,19-/m0/s1
InChIKeyXXLXICGOTALDQQ-KXBFYZLASA-N
XLogP1.23
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
CID 19038771
(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid
CID 20659576
2-naphthalen-1-yloxy-N-(1-phenylethyl)acetamide
CID 4513591
N-(4-methylpentan-2-yl)-2-naphthalen-1-yloxyacetamide
CID 11839391
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 92675059
N-[(1S)-1-cyclopropylethyl]-2-naphthalen-1-yloxyacetamide
CID 9014883
(2R,3S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoate
CID 2308564
N-[1-(4-fluorophenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 42976197
N-[1-(furan-2-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 60594643
2-methyl-N-[3-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]propanamide
CID 21213308
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 92679204

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid (CID 57063683) is (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid is CC(C)[C@H](N)C(=O)OC(=O)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid?
The InChIKey is XXLXICGOTALDQQ-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12(2)19(22)21(28)30-18(25)10-15(20(26)27)23-17(24)11-29-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11,22H2,1-2H3,(H,23,24)(H,26,27)/t15-,19-/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid?
(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid has a molecular weight of 416.43 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 57063683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).