(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid

C18H32N2O5 — CID 52947250

IUPAC(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(24)20-14(11-5-4-6-12-15(21)22)16(23)19-13-9-7-8-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyXVMXZTJLRNRWKO-AWEZNQCLSA-N
MW356.46 g/mol
LogP2.97
Rot. Bonds9

About (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid

(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid (PubChem CID 52947250) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid.

Molecular Properties

Compound Name(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
PubChem CID52947250
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C18H32N2O5/c1-18(2,3)25-17(24)20-14(11-5-4-6-12-15(21)22)16(23)19-13-9-7-8-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKeyXVMXZTJLRNRWKO-AWEZNQCLSA-N
XLogP2.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The IUPAC name of (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid (CID 52947250) is (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid.
What is the SMILES notation for (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The canonical SMILES for (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NC1CCCC1.
What is the InChIKey of (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The InChIKey is XVMXZTJLRNRWKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-18(2,3)25-17(24)20-14(11-5-4-6-12-15(21)22)16(23)19-13-9-7-8-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1.
What are the key properties of (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
(7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid is sourced from PubChem (CID 52947250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).