(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid

C17H24N2O4 — CID 18665279

IUPAC(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NCC1CN1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-13-11-19(13)14(15(20)21)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,19?/m0/s1
InChIKeyVMWVHYXGIVVHBS-BIWSTMPVSA-N
MW320.39 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid

(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid (PubChem CID 18665279) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
PubChem CID18665279
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NCC1CN1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-13-11-19(13)14(15(20)21)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,19?/m0/s1
InChIKeyVMWVHYXGIVVHBS-BIWSTMPVSA-N
XLogP1.89
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 69074919
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[(4R)-4-benzyl-5-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-oxopentyl]carbamate
CID 166831660
tert-butyl N-[[(2R)-1-[(2S)-2-benzylsulfanylpropanoyl]-4-methylpiperazin-2-yl]methyl]carbamate
CID 98775816
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid (CID 18665279) is (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NCC1CN1[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid?
The InChIKey is VMWVHYXGIVVHBS-BIWSTMPVSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-13-11-19(13)14(15(20)21)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13?,14-,19?/m0/s1.
What are the key properties of (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid?
(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 18665279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).