4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid

C27H49NO8 — CID 44572389

IUPAC4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C27H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26(35)28-27(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-22H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyCJFXTEXKNIORLP-UHFFFAOYSA-N
MW515.69 g/mol
LogP6.53
Rot. Bonds25

About 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid (PubChem CID 44572389) has the molecular formula C27H49NO8 and a molecular weight of 515.69 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid
PubChem CID44572389
Molecular FormulaC27H49NO8
Molecular Weight515.69 g/mol
Exact Mass515.35
IUPAC Name4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C27H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26(35)28-27(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-22H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyCJFXTEXKNIORLP-UHFFFAOYSA-N
XLogP6.53
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid (CID 44572389) is 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid is CCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid?
The InChIKey is CJFXTEXKNIORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26(35)28-27(19-16-23(29)30,20-17-24(31)32)21-18-25(33)34/h2-22H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid has a molecular weight of 515.69 g/mol, XLogP of 6.53, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(hexadecoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 44572389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).