hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate

C31H53NO8 — CID 50939296

IUPAChexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-40-31(39)25(22-24-19-16-15-17-20-24)32-30(38)29(37)28(36)27(35)26(34)23-33/h15-17,19-20,25-29,33-37H,2-14,18,21-23H2,1H3,(H,32,38)/t25?,26-,27-,28+,29-/m1/s1
InChIKeyGYUAACQKPUTNSN-GCCWHXRWSA-N
MW567.76 g/mol
LogP3.17
Rot. Bonds24

About hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate

hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate (PubChem CID 50939296) has the molecular formula C31H53NO8 and a molecular weight of 567.76 g/mol. Its IUPAC name is hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namehexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate
PubChem CID50939296
Molecular FormulaC31H53NO8
Molecular Weight567.76 g/mol
Exact Mass567.38
IUPAC Namehexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-40-31(39)25(22-24-19-16-15-17-20-24)32-30(38)29(37)28(36)27(35)26(34)23-33/h15-17,19-20,25-29,33-37H,2-14,18,21-23H2,1H3,(H,32,38)/t25?,26-,27-,28+,29-/m1/s1
InChIKeyGYUAACQKPUTNSN-GCCWHXRWSA-N
XLogP3.17
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate?
The IUPAC name of hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate (CID 50939296) is hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate is CCCCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate?
The InChIKey is GYUAACQKPUTNSN-GCCWHXRWSA-N. The full InChI is InChI=1S/C31H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-40-31(39)25(22-24-19-16-15-17-20-24)32-30(38)29(37)28(36)27(35)26(34)23-33/h15-17,19-20,25-29,33-37H,2-14,18,21-23H2,1H3,(H,32,38)/t25?,26-,27-,28+,29-/m1/s1.
What are the key properties of hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate?
hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate has a molecular weight of 567.76 g/mol, XLogP of 3.17, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 50939296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).