[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate

C21H32N2O5 — CID 22819181

IUPAC[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate
SMILESCC(C)(C)OC(=O)C(OC(=O)CCCCCN)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)19(27-17(24)12-8-5-9-13-22)18(25)16(23)14-15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14,22-23H2,1-3H3/t16-,19?/m0/s1
InChIKeyQYOXYZGGESWDPV-UCFFOFKASA-N
MW392.50 g/mol
LogP1.90
Rot. Bonds11

About [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate

[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate (PubChem CID 22819181) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate.

Molecular Properties

Compound Name[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate
PubChem CID22819181
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate
SMILESCC(C)(C)OC(=O)C(OC(=O)CCCCCN)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)19(27-17(24)12-8-5-9-13-22)18(25)16(23)14-15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14,22-23H2,1-3H3/t16-,19?/m0/s1
InChIKeyQYOXYZGGESWDPV-UCFFOFKASA-N
XLogP1.90
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate?
The IUPAC name of [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate (CID 22819181) is [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate.
What is the SMILES notation for [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate?
The canonical SMILES for [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate is CC(C)(C)OC(=O)C(OC(=O)CCCCCN)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate?
The InChIKey is QYOXYZGGESWDPV-UCFFOFKASA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)19(27-17(24)12-8-5-9-13-22)18(25)16(23)14-15-10-6-4-7-11-15/h4,6-7,10-11,16,19H,5,8-9,12-14,22-23H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate?
[(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate has a molecular weight of 392.50 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-1-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-5-phenylpentan-2-yl] 6-aminohexanoate is sourced from PubChem (CID 22819181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).