(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine

C21H25N3O4S — CID 67609687

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nccs1)C(=O)O.Nc1ccc2ccccc2c1
InChIInChI=1S/C11H16N2O4S.C10H9N/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8;11-10-6-5-8-3-1-2-4-9(8)7-10/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15);1-7H,11H2/t7-;/m0./s1
InChIKeyOJJPFLXFAJBJNJ-FJXQXJEOSA-N
MW415.52 g/mol
LogP4.09
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine (PubChem CID 67609687) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine
PubChem CID67609687
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nccs1)C(=O)O.Nc1ccc2ccccc2c1
InChIInChI=1S/C11H16N2O4S.C10H9N/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8;11-10-6-5-8-3-1-2-4-9(8)7-10/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15);1-7H,11H2/t7-;/m0./s1
InChIKeyOJJPFLXFAJBJNJ-FJXQXJEOSA-N
XLogP4.09
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
CID 59343888
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine (CID 67609687) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine is CC(C)(C)OC(=O)N[C@@H](Cc1nccs1)C(=O)O.Nc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine?
The InChIKey is OJJPFLXFAJBJNJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H16N2O4S.C10H9N/c1-11(2,3)17-10(16)13-7(9(14)15)6-8-12-4-5-18-8;11-10-6-5-8-3-1-2-4-9(8)7-10/h4-5,7H,6H2,1-3H3,(H,13,16)(H,14,15);1-7H,11H2/t7-;/m0./s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine has a molecular weight of 415.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-2-yl)propanoic acid;naphthalen-2-amine is sourced from PubChem (CID 67609687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).