(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid

C22H26N2O6 — CID 7269422

IUPAC(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeyBLZXFNUZFTZCFD-IBGZPJMESA-N
MW414.46 g/mol
LogP3.46
Rot. Bonds11

About (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 7269422) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID7269422
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeyBLZXFNUZFTZCFD-IBGZPJMESA-N
XLogP3.46
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
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 (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid (CID 7269422) is (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BLZXFNUZFTZCFD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O6/c25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 7269422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).