[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate

C24H27N3O5S — CID 57283756

IUPAC[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate
SMILESC[C@H](N)C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(c1cscn1)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O5S/c1-14(25)21(28)31-22(29)20(27-23(30)32-24(2,3)4)19(18-12-33-13-26-18)17-11-7-9-15-8-5-6-10-16(15)17/h5-14,19-20H,25H2,1-4H3,(H,27,30)/t14-,19?,20?/m0/s1
InChIKeyZHHJPYODOLYSFB-JAGHRAMZSA-N
MW469.56 g/mol
LogP3.74
Rot. Bonds6

About [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate

[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate (PubChem CID 57283756) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate
PubChem CID57283756
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate
SMILESC[C@H](N)C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(c1cscn1)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O5S/c1-14(25)21(28)31-22(29)20(27-23(30)32-24(2,3)4)19(18-12-33-13-26-18)17-11-7-9-15-8-5-6-10-16(15)17/h5-14,19-20H,25H2,1-4H3,(H,27,30)/t14-,19?,20?/m0/s1
InChIKeyZHHJPYODOLYSFB-JAGHRAMZSA-N
XLogP3.74
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176246
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
tert-butyl N-[2-[1-(1,3-thiazol-4-yl)ethylamino]propyl]carbamate
CID 107248411
tert-butyl N-[1-[1-(1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
CID 107250501
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate (CID 57283756) is [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate is C[C@H](N)C(=O)OC(=O)C(NC(=O)OC(C)(C)C)C(c1cscn1)c1cccc2ccccc12.
What is the InChIKey of [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate?
The InChIKey is ZHHJPYODOLYSFB-JAGHRAMZSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-14(25)21(28)31-22(29)20(27-23(30)32-24(2,3)4)19(18-12-33-13-26-18)17-11-7-9-15-8-5-6-10-16(15)17/h5-14,19-20H,25H2,1-4H3,(H,27,30)/t14-,19?,20?/m0/s1.
What are the key properties of [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate?
[(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 469.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-aminopropanoyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-yl-3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 57283756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).