(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid

C15H20N2O8 — CID 10871975

IUPAC(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=NN(CC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O8/c18-11-7-25-15(23,13(20)12(11)19)8-17(16-24)10(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,18-20,23H,6-8H2,(H,21,22)/t10-,11+,12+,13-,15?/m0/s1
InChIKeyOPZOTSHRJJJDRF-VJDSNFAGSA-N
MW356.33 g/mol
LogP-1.53
Rot. Bonds7

About (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid

(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 10871975) has the molecular formula C15H20N2O8 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID10871975
Molecular FormulaC15H20N2O8
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=NN(CC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O8/c18-11-7-25-15(23,13(20)12(11)19)8-17(16-24)10(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,18-20,23H,6-8H2,(H,21,22)/t10-,11+,12+,13-,15?/m0/s1
InChIKeyOPZOTSHRJJJDRF-VJDSNFAGSA-N
XLogP-1.53
TPSA160.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 102229196
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
(2S,3S,4S,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 139067709
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(2S)-2-[benzyl(oxiran-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 164544715
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
CID 160513351
CID 160513351
2-[methyl-[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3-phenylpropanoic acid
CID 170271296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid (CID 10871975) is (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid is O=NN(CC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is OPZOTSHRJJJDRF-VJDSNFAGSA-N. The full InChI is InChI=1S/C15H20N2O8/c18-11-7-25-15(23,13(20)12(11)19)8-17(16-24)10(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,18-20,23H,6-8H2,(H,21,22)/t10-,11+,12+,13-,15?/m0/s1.
What are the key properties of (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 356.33 g/mol, XLogP of -1.53, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[nitroso-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10871975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).