(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid

C18H26N2O7 — CID 170522133

IUPAC(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)CCOC(=O)NO[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O7/c1-13(2)9-11-25-18(24)20-27-15(16(21)22)8-10-19-17(23)26-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/t15-/m1/s1
InChIKeyFIZJFYZGTAUILH-OAHLLOKOSA-N
MW382.41 g/mol
LogP2.46
Rot. Bonds11

About (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid

(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 170522133) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID170522133
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)CCOC(=O)NO[C@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O7/c1-13(2)9-11-25-18(24)20-27-15(16(21)22)8-10-19-17(23)26-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/t15-/m1/s1
InChIKeyFIZJFYZGTAUILH-OAHLLOKOSA-N
XLogP2.46
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[(3R)-3-methyl-4-(2-methylpropylamino)butyl]carbamate
CID 134268781
2-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67292704
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[3-(methoxymethoxy)butyl]carbamate
CID 173199640
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid (CID 170522133) is (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid is CC(C)CCOC(=O)NO[C@H](CCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FIZJFYZGTAUILH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-13(2)9-11-25-18(24)20-27-15(16(21)22)8-10-19-17(23)26-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid?
(2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 382.41 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylbutoxycarbonylamino)oxy-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 170522133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).