(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid

C21H24N2O7 — CID 20659576

IUPAC(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-12(2)19(20(27)22-15(21(28)29)10-18(25)26)23-17(24)11-30-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,19-/m0/s1
InChIKeyPPQQUWICOSIEAB-KXBFYZLASA-N
MW416.43 g/mol
LogP1.40
Rot. Bonds10

About (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid (PubChem CID 20659576) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid
PubChem CID20659576
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-12(2)19(20(27)22-15(21(28)29)10-18(25)26)23-17(24)11-30-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,19-/m0/s1
InChIKeyPPQQUWICOSIEAB-KXBFYZLASA-N
XLogP1.40
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
CID 19038771
(2S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutanoic acid
CID 57063683
2-naphthalen-1-yloxy-N-(1-phenylethyl)acetamide
CID 4513591
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447451
(2R,3S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoate
CID 2308564
N-(4-methylpentan-2-yl)-2-naphthalen-1-yloxyacetamide
CID 11839391
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
N-[(1S)-1-cyclopropylethyl]-2-naphthalen-1-yloxyacetamide
CID 9014883
N-[1-(4-fluorophenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 42976197
N-[1-(furan-2-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 60594643
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 92679204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid (CID 20659576) is (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid?
The InChIKey is PPQQUWICOSIEAB-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24N2O7/c1-12(2)19(20(27)22-15(21(28)29)10-18(25)26)23-17(24)11-30-16-9-5-7-13-6-3-4-8-14(13)16/h3-9,12,15,19H,10-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid has a molecular weight of 416.43 g/mol, XLogP of 1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 20659576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).