(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid

C17H32N2O11 — CID 88913236

IUPAC(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOC[C@@H](COCC(=O)OC(C)OC(=O)NC[C@H](CC(=O)O)CC(C)C)ON(O)O
InChIInChI=1S/C17H32N2O11/c1-11(2)5-13(6-15(20)21)7-18-17(23)29-12(3)28-16(22)10-27-9-14(8-26-4)30-19(24)25/h11-14,24-25H,5-10H2,1-4H3,(H,18,23)(H,20,21)/t12?,13-,14-/m0/s1
InChIKeyYCDMGJOZHJDGGZ-TTZKSVMKSA-N
MW440.45 g/mol
LogP0.78
Rot. Bonds16

About (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 88913236) has the molecular formula C17H32N2O11 and a molecular weight of 440.45 g/mol. Its IUPAC name is (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID88913236
Molecular FormulaC17H32N2O11
Molecular Weight440.45 g/mol
Exact Mass440.20
IUPAC Name(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOC[C@@H](COCC(=O)OC(C)OC(=O)NC[C@H](CC(=O)O)CC(C)C)ON(O)O
InChIInChI=1S/C17H32N2O11/c1-11(2)5-13(6-15(20)21)7-18-17(23)29-12(3)28-16(22)10-27-9-14(8-26-4)30-19(24)25/h11-14,24-25H,5-10H2,1-4H3,(H,18,23)(H,20,21)/t12?,13-,14-/m0/s1
InChIKeyYCDMGJOZHJDGGZ-TTZKSVMKSA-N
XLogP0.78
TPSA173.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
2-[1-[[1-[2-[(2S)-3-methoxy-2-nitrooxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53371621
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid (CID 88913236) is (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid is COC[C@@H](COCC(=O)OC(C)OC(=O)NC[C@H](CC(=O)O)CC(C)C)ON(O)O.
What is the InChIKey of (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is YCDMGJOZHJDGGZ-TTZKSVMKSA-N. The full InChI is InChI=1S/C17H32N2O11/c1-11(2)5-13(6-15(20)21)7-18-17(23)29-12(3)28-16(22)10-27-9-14(8-26-4)30-19(24)25/h11-14,24-25H,5-10H2,1-4H3,(H,18,23)(H,20,21)/t12?,13-,14-/m0/s1.
What are the key properties of (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 440.45 g/mol, XLogP of 0.78, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 88913236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).