(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid

C19H33N3O8 — CID 134826035

IUPAC(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O8/c1-12(16(26)20-11-15(25)29-5)21-17(27)13(9-7-6-8-10-14(23)24)22-18(28)30-19(2,3)4/h12-13H,6-11H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)(H,23,24)/t12-,13-/m0/s1
InChIKeyKHHWRUWYNODMNY-STQMWFEESA-N
MW431.49 g/mol
LogP0.71
Rot. Bonds12

About (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid

(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid (PubChem CID 134826035) has the molecular formula C19H33N3O8 and a molecular weight of 431.49 g/mol. Its IUPAC name is (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid.

Molecular Properties

Compound Name(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
PubChem CID134826035
Molecular FormulaC19H33N3O8
Molecular Weight431.49 g/mol
Exact Mass431.23
IUPAC Name(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
SMILESCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O8/c1-12(16(26)20-11-15(25)29-5)21-17(27)13(9-7-6-8-10-14(23)24)22-18(28)30-19(2,3)4/h12-13H,6-11H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)(H,23,24)/t12-,13-/m0/s1
InChIKeyKHHWRUWYNODMNY-STQMWFEESA-N
XLogP0.71
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The IUPAC name of (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid (CID 134826035) is (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid.
What is the SMILES notation for (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The canonical SMILES for (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid is COC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
The InChIKey is KHHWRUWYNODMNY-STQMWFEESA-N. The full InChI is InChI=1S/C19H33N3O8/c1-12(16(26)20-11-15(25)29-5)21-17(27)13(9-7-6-8-10-14(23)24)22-18(28)30-19(2,3)4/h12-13H,6-11H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid?
(7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid has a molecular weight of 431.49 g/mol, XLogP of 0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid is sourced from PubChem (CID 134826035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).