(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid

C18H21NO4 — CID 54355746

IUPAC(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid
SMILES[2H]CC(C)(C)OC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)O
InChIInChI=1S/C18H21NO4/c1-12(16(20)21)19(17(22)23-18(2,3)4)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,1-4H3,(H,20,21)/t12-/m0/s1/i2D
InChIKeyUIZCOZGJYCVXAJ-FOJXNVKXSA-N
MW316.38 g/mol
LogP4.05
Rot. Bonds3

About (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid

(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid (PubChem CID 54355746) has the molecular formula C18H21NO4 and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid
PubChem CID54355746
Molecular FormulaC18H21NO4
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid
SMILES[2H]CC(C)(C)OC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)O
InChIInChI=1S/C18H21NO4/c1-12(16(20)21)19(17(22)23-18(2,3)4)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,1-4H3,(H,20,21)/t12-/m0/s1/i2D
InChIKeyUIZCOZGJYCVXAJ-FOJXNVKXSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid (CID 54355746) is (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid is [2H]CC(C)(C)OC(=O)N(c1cccc2ccccc12)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid?
The InChIKey is UIZCOZGJYCVXAJ-FOJXNVKXSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(16(20)21)19(17(22)23-18(2,3)4)15-11-7-9-13-8-5-6-10-14(13)15/h5-12H,1-4H3,(H,20,21)/t12-/m0/s1/i2D.
What are the key properties of (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid?
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]propanoic acid is sourced from PubChem (CID 54355746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).