(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid

C17H24N2O6 — CID 18638910

IUPAC(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
SMILESCC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O6/c1-12(2)11-24-16(22)18(3)19(4)17(23)25-14(15(20)21)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyRWUGXWUOVQHXGT-AWEZNQCLSA-N
MW352.39 g/mol
LogP2.39
Rot. Bonds6

About (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid

(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid (PubChem CID 18638910) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
PubChem CID18638910
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
SMILESCC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O6/c1-12(2)11-24-16(22)18(3)19(4)17(23)25-14(15(20)21)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyRWUGXWUOVQHXGT-AWEZNQCLSA-N
XLogP2.39
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
2-[[dimethylcarbamoyl(methyl)amino]-methylcarbamoyl]oxy-3-phenylpropanoic acid
CID 19753965
(2S)-2-[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]oxy-3-phenylpropanoic acid
CID 22845543
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-methylpropyl 2-benzylbutanoate
CID 163514703
(2S)-2-[methyl-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638877
2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
CID 10504485
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid (CID 18638910) is (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid is CC(C)COC(=O)N(C)N(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid?
The InChIKey is RWUGXWUOVQHXGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-12(2)11-24-16(22)18(3)19(4)17(23)25-14(15(20)21)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid?
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 18638910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).