(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid

C19H27N5O12 — CID 90159484

IUPAC(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid
SMILESNC(=O)O[C@@H]([C@H](OC(N)=O)[C@@H](CON[C@@H](Cc1ccccc1)C(=O)O)OC(N)=O)[C@@H](CO)OC(N)=O
InChIInChI=1S/C19H27N5O12/c20-16(28)33-11(7-25)13(35-18(22)30)14(36-19(23)31)12(34-17(21)29)8-32-24-10(15(26)27)6-9-4-2-1-3-5-9/h1-5,10-14,24-25H,6-8H2,(H2,20,28)(H2,21,29)(H2,22,30)(H2,23,31)(H,26,27)/t10-,11+,12+,13+,14+/m0/s1
InChIKeyMOISEEHOCQYDRG-RYMFRWLXSA-N
MW517.45 g/mol
LogP-1.95
Rot. Bonds15

About (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid

(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid (PubChem CID 90159484) has the molecular formula C19H27N5O12 and a molecular weight of 517.45 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid
PubChem CID90159484
Molecular FormulaC19H27N5O12
Molecular Weight517.45 g/mol
Exact Mass517.17
IUPAC Name(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid
SMILESNC(=O)O[C@@H]([C@H](OC(N)=O)[C@@H](CON[C@@H](Cc1ccccc1)C(=O)O)OC(N)=O)[C@@H](CO)OC(N)=O
InChIInChI=1S/C19H27N5O12/c20-16(28)33-11(7-25)13(35-18(22)30)14(36-19(23)31)12(34-17(21)29)8-32-24-10(15(26)27)6-9-4-2-1-3-5-9/h1-5,10-14,24-25H,6-8H2,(H2,20,28)(H2,21,29)(H2,22,30)(H2,23,31)(H,26,27)/t10-,11+,12+,13+,14+/m0/s1
InChIKeyMOISEEHOCQYDRG-RYMFRWLXSA-N
XLogP-1.95
TPSA288.07 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 59686548
CID 59686548
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid (CID 90159484) is (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid is NC(=O)O[C@@H]([C@H](OC(N)=O)[C@@H](CON[C@@H](Cc1ccccc1)C(=O)O)OC(N)=O)[C@@H](CO)OC(N)=O.
What is the InChIKey of (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid?
The InChIKey is MOISEEHOCQYDRG-RYMFRWLXSA-N. The full InChI is InChI=1S/C19H27N5O12/c20-16(28)33-11(7-25)13(35-18(22)30)14(36-19(23)31)12(34-17(21)29)8-32-24-10(15(26)27)6-9-4-2-1-3-5-9/h1-5,10-14,24-25H,6-8H2,(H2,20,28)(H2,21,29)(H2,22,30)(H2,23,31)(H,26,27)/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid?
(2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid has a molecular weight of 517.45 g/mol, XLogP of -1.95, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2R,3R,4R,5R)-2,3,4,5-tetracarbamoyloxy-6-hydroxyhexoxy]amino]propanoic acid is sourced from PubChem (CID 90159484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).