(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C20H22N2O4 — CID 7019763

IUPAC(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILES[NH3+][C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyUZQSWMYLYLRAMJ-SFHVURJKSA-N
MW354.41 g/mol
LogP0.67
Rot. Bonds7

About (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 7019763) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
PubChem CID7019763
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILES[NH3+][C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyUZQSWMYLYLRAMJ-SFHVURJKSA-N
XLogP0.67
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
9H-fluoren-9-ylmethyl N-(6-amino-4-hydroxy-5,6-dioxohexyl)carbamate
CID 145385577
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[2-(4,4-dihydroxybutylamino)-2-oxoethyl]carbamate
CID 139455954
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 7019763) is (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is [NH3+][C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The InChIKey is UZQSWMYLYLRAMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 354.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 7019763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).