(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid

C15H29NO7S — CID 87602485

IUPAC(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCCOS(C)(=O)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-14(2,3)16(13(19)23-15(4,5)6)11(12(17)18)9-8-10-22-24(7,20)21/h11H,8-10H2,1-7H3,(H,17,18)/t11-/m0/s1
InChIKeyMVSZDMKQEYMVLO-NSHDSACASA-N
MW367.46 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid

(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid (PubChem CID 87602485) has the molecular formula C15H29NO7S and a molecular weight of 367.46 g/mol. Its IUPAC name is (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid
PubChem CID87602485
Molecular FormulaC15H29NO7S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CCCOS(C)(=O)=O)C(=O)O)C(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-14(2,3)16(13(19)23-15(4,5)6)11(12(17)18)9-8-10-22-24(7,20)21/h11H,8-10H2,1-7H3,(H,17,18)/t11-/m0/s1
InChIKeyMVSZDMKQEYMVLO-NSHDSACASA-N
XLogP2.23
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate
CID 162404491
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 87601793
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoic acid
CID 87771784
1-[(2-Methylpropan-2-yl)oxycarbonyl]-5-methylsulfonyloxypiperidine-2-carboxylic acid
CID 137542646
(2R,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfonyloxypiperidine-2-carboxylic acid
CID 141050324
(2S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfonyloxypiperidine-2-carboxylic acid
CID 141165401
(2S)-5-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175681
5-Hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid?
The IUPAC name of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid (CID 87602485) is (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid is CC(C)(C)OC(=O)N([C@@H](CCCOS(C)(=O)=O)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid?
The InChIKey is MVSZDMKQEYMVLO-NSHDSACASA-N. The full InChI is InChI=1S/C15H29NO7S/c1-14(2,3)16(13(19)23-15(4,5)6)11(12(17)18)9-8-10-22-24(7,20)21/h11H,8-10H2,1-7H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid?
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid has a molecular weight of 367.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid is sourced from PubChem (CID 87602485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).