(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid

C29H30N2O6 — CID 3013736

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKeyKRULQRVJXQQPQH-SANMLTNESA-N
MW502.57 g/mol
LogP5.07
Rot. Bonds11

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013736) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID3013736
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKeyKRULQRVJXQQPQH-SANMLTNESA-N
XLogP5.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.07
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-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 3013736) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid is O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is KRULQRVJXQQPQH-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 502.57 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).