(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid

C12H19NO9 — CID 139629217

IUPAC(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid
SMILESC=CCOC(=O)N[C@@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C12H19NO9/c1-2-3-20-12(19)13-6(10(17)18)4-21-11-9(16)8(15)7(14)5-22-11/h2,6-9,11,14-16H,1,3-5H2,(H,13,19)(H,17,18)/t6-,7-,8-,9+,11+/m0/s1
InChIKeyNUVLDUPDGQRSKM-HTFKAIDBSA-N
MW321.28 g/mol
LogP-2.19
Rot. Bonds7

About (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid

(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid (PubChem CID 139629217) has the molecular formula C12H19NO9 and a molecular weight of 321.28 g/mol. Its IUPAC name is (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid
PubChem CID139629217
Molecular FormulaC12H19NO9
Molecular Weight321.28 g/mol
Exact Mass321.11
IUPAC Name(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid
SMILESC=CCOC(=O)N[C@@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C12H19NO9/c1-2-3-20-12(19)13-6(10(17)18)4-21-11-9(16)8(15)7(14)5-22-11/h2,6-9,11,14-16H,1,3-5H2,(H,13,19)(H,17,18)/t6-,7-,8-,9+,11+/m0/s1
InChIKeyNUVLDUPDGQRSKM-HTFKAIDBSA-N
XLogP-2.19
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-prop-2-enoxyoxane-3,4,5-triol
CID 54319451
N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
CID 132550715
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol
CID 101401695
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
(2S)-4-(difluoromethylsulfanyl)-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 167733808
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167729886
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 19697109
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 56987670
2-(2-aminoethoxy)oxolane-3,4-diol
CID 142369560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid (CID 139629217) is (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid is C=CCOC(=O)N[C@@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid?
The InChIKey is NUVLDUPDGQRSKM-HTFKAIDBSA-N. The full InChI is InChI=1S/C12H19NO9/c1-2-3-20-12(19)13-6(10(17)18)4-21-11-9(16)8(15)7(14)5-22-11/h2,6-9,11,14-16H,1,3-5H2,(H,13,19)(H,17,18)/t6-,7-,8-,9+,11+/m0/s1.
What are the key properties of (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid?
(2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid has a molecular weight of 321.28 g/mol, XLogP of -2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enoxycarbonylamino)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 139629217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).