3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid

C17H21NO7 — CID 91066974

IUPAC3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
SMILESCC(C)C(C(=O)O)C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO7/c1-10(2)14(16(22)23)13(19)8-12(15(20)21)18-17(24)25-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyGASFWRFLAHCGDE-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.68
Rot. Bonds9

About 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid

3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid (PubChem CID 91066974) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid.

Molecular Properties

Compound Name3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
PubChem CID91066974
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
SMILESCC(C)C(C(=O)O)C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO7/c1-10(2)14(16(22)23)13(19)8-12(15(20)21)18-17(24)25-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)
InChIKeyGASFWRFLAHCGDE-UHFFFAOYSA-N
XLogP1.68
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 154009014
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid?
The IUPAC name of 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid (CID 91066974) is 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid.
What is the SMILES notation for 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid?
The canonical SMILES for 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid is CC(C)C(C(=O)O)C(=O)CC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid?
The InChIKey is GASFWRFLAHCGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-10(2)14(16(22)23)13(19)8-12(15(20)21)18-17(24)25-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,18,24)(H,20,21)(H,22,23).
What are the key properties of 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid?
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid has a molecular weight of 351.36 g/mol, XLogP of 1.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid is sourced from PubChem (CID 91066974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).