(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride

C24H31ClN2O4 — CID 122173776

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
SMILESCC(C)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-16(2)25-14-8-7-13-22(23(27)28)26-24(29)30-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21;/h3-6,9-12,16,21-22,25H,7-8,13-15H2,1-2H3,(H,26,29)(H,27,28);1H/t22-;/m1./s1
InChIKeyIOJHRAFPTHMKOM-VZYDHVRKSA-N
MW446.98 g/mol
LogP4.57
Rot. Bonds10

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride (PubChem CID 122173776) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
PubChem CID122173776
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
SMILESCC(C)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-16(2)25-14-8-7-13-22(23(27)28)26-24(29)30-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21;/h3-6,9-12,16,21-22,25H,7-8,13-15H2,1-2H3,(H,26,29)(H,27,28);1H/t22-;/m1./s1
InChIKeyIOJHRAFPTHMKOM-VZYDHVRKSA-N
XLogP4.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.57
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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride (CID 122173776) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride is CC(C)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride?
The InChIKey is IOJHRAFPTHMKOM-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H30N2O4.ClH/c1-16(2)25-14-8-7-13-22(23(27)28)26-24(29)30-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21;/h3-6,9-12,16,21-22,25H,7-8,13-15H2,1-2H3,(H,26,29)(H,27,28);1H/t22-;/m1./s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 122173776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).