(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H27N3O11S — CID 87695440

IUPAC(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CSCC(=O)C(=O)OCC(C)(C)CO[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C17H27N3O11S/c1-17(2,9-31-20(27)28)8-30-16(26)12(21)7-32-6-11(15(25)29-3)19-13(22)5-4-10(18)14(23)24/h10-11H,4-9,18H2,1-3H3,(H,19,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyJOZUWAIYUUYQPA-QWRGUYRKSA-N
MW481.48 g/mol
LogP-1.08
Rot. Bonds16

About (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87695440) has the molecular formula C17H27N3O11S and a molecular weight of 481.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID87695440
Molecular FormulaC17H27N3O11S
Molecular Weight481.48 g/mol
Exact Mass481.14
IUPAC Name(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CSCC(=O)C(=O)OCC(C)(C)CO[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C17H27N3O11S/c1-17(2,9-31-20(27)28)8-30-16(26)12(21)7-32-6-11(15(25)29-3)19-13(22)5-4-10(18)14(23)24/h10-11H,4-9,18H2,1-3H3,(H,19,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyJOZUWAIYUUYQPA-QWRGUYRKSA-N
XLogP-1.08
TPSA214.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 87695440) is (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CSCC(=O)C(=O)OCC(C)(C)CO[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JOZUWAIYUUYQPA-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H27N3O11S/c1-17(2,9-31-20(27)28)8-30-16(26)12(21)7-32-6-11(15(25)29-3)19-13(22)5-4-10(18)14(23)24/h10-11H,4-9,18H2,1-3H3,(H,19,22)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 481.48 g/mol, XLogP of -1.08, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-3-[3-(2,2-dimethyl-3-nitrooxypropoxy)-2,3-dioxopropyl]sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).