(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid

C22H23NO6 — CID 93478024

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
SMILESO=C(O)CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyWNGQUSSMDLUWLH-IBGZPJMESA-N
MW397.43 g/mol
LogP3.62
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid (PubChem CID 93478024) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
PubChem CID93478024
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
SMILESO=C(O)CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyWNGQUSSMDLUWLH-IBGZPJMESA-N
XLogP3.62
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid (CID 93478024) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid is O=C(O)CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid?
The InChIKey is WNGQUSSMDLUWLH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO6/c24-20(25)12-6-5-11-19(21(26)27)23-22(28)29-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18-19H,5-6,11-13H2,(H,23,28)(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid has a molecular weight of 397.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 93478024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).