(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid

C20H35NO5 — CID 139589880

IUPAC(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-17(20(25)26-2)21-18(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(23)24/h4,6,17H,3,5,7-16H2,1-2H3,(H,21,22)(H,23,24)/b6-4-/t17-/m0/s1
InChIKeyJHECJXSLIKXCBD-AATOQMJSSA-N
MW369.50 g/mol
LogP3.99
Rot. Bonds16

About (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid

(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid (PubChem CID 139589880) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid.

Molecular Properties

Compound Name(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid
PubChem CID139589880
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-17(20(25)26-2)21-18(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(23)24/h4,6,17H,3,5,7-16H2,1-2H3,(H,21,22)(H,23,24)/b6-4-/t17-/m0/s1
InChIKeyJHECJXSLIKXCBD-AATOQMJSSA-N
XLogP3.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid?
The IUPAC name of (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid (CID 139589880) is (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid.
What is the SMILES notation for (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid?
The canonical SMILES for (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid is COC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCC(=O)O.
What is the InChIKey of (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid?
The InChIKey is JHECJXSLIKXCBD-AATOQMJSSA-N. The full InChI is InChI=1S/C20H35NO5/c1-17(20(25)26-2)21-18(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(23)24/h4,6,17H,3,5,7-16H2,1-2H3,(H,21,22)(H,23,24)/b6-4-/t17-/m0/s1.
What are the key properties of (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid?
(Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid has a molecular weight of 369.50 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-16-oxohexadec-7-enoic acid is sourced from PubChem (CID 139589880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).