5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid

C24H38N2O6 — CID 155188541

IUPAC5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid
SMILESCc1cc(CCCCC(=O)O)ccc1CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-16-14-18(8-6-7-9-22(28)29)10-11-19(16)15-31-17(2)20(12-13-21(25)27)26-23(30)32-24(3,4)5/h10-11,14,17,20H,6-9,12-13,15H2,1-5H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1
InChIKeyLTBLPWTXFDTTHL-XLIONFOSSA-N
MW450.58 g/mol
LogP3.86
Rot. Bonds13

About 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid

5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid (PubChem CID 155188541) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid
PubChem CID155188541
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Name5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid
SMILESCc1cc(CCCCC(=O)O)ccc1CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O6/c1-16-14-18(8-6-7-9-22(28)29)10-11-19(16)15-31-17(2)20(12-13-21(25)27)26-23(30)32-24(3,4)5/h10-11,14,17,20H,6-9,12-13,15H2,1-5H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1
InChIKeyLTBLPWTXFDTTHL-XLIONFOSSA-N
XLogP3.86
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid?
The IUPAC name of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid (CID 155188541) is 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid is Cc1cc(CCCCC(=O)O)ccc1CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid?
The InChIKey is LTBLPWTXFDTTHL-XLIONFOSSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-16-14-18(8-6-7-9-22(28)29)10-11-19(16)15-31-17(2)20(12-13-21(25)27)26-23(30)32-24(3,4)5/h10-11,14,17,20H,6-9,12-13,15H2,1-5H3,(H2,25,27)(H,26,30)(H,28,29)/t17-,20+/m1/s1.
What are the key properties of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid?
5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.86, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-methylphenyl]pentanoic acid is sourced from PubChem (CID 155188541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).