2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride

C21H25ClN2O4 — CID 134830437

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H24N2O4.ClH/c24-20(25)13-22-11-5-6-12-23-21(26)27-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,19,22H,5-6,11-14H2,(H,23,26)(H,24,25);1H
InChIKeyCXBHDWWKCZCSCQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.40
Rot. Bonds9

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride (PubChem CID 134830437) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
PubChem CID134830437
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H24N2O4.ClH/c24-20(25)13-22-11-5-6-12-23-21(26)27-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,19,22H,5-6,11-14H2,(H,23,26)(H,24,25);1H
InChIKeyCXBHDWWKCZCSCQ-UHFFFAOYSA-N
XLogP3.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.40
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

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;propane
CID 143718788
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride (CID 134830437) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride is Cl.O=C(O)CNCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride?
The InChIKey is CXBHDWWKCZCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c24-20(25)13-22-11-5-6-12-23-21(26)27-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,19,22H,5-6,11-14H2,(H,23,26)(H,24,25);1H.
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride is sourced from PubChem (CID 134830437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).