2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid

C26H31N3O5 — CID 59445953

IUPAC2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid
SMILESCN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31N3O5/c1-29-15-17(14-24(30)31)28-25(32)23(29)12-6-7-13-27-26(33)34-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,17,22-23H,6-7,12-16H2,1H3,(H,27,33)(H,28,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyKKHCXYAUHWPFGV-SBUREZEXSA-N
MW465.55 g/mol
LogP2.97
Rot. Bonds9

About 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid

2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid (PubChem CID 59445953) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid
PubChem CID59445953
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid
SMILESCN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H31N3O5/c1-29-15-17(14-24(30)31)28-25(32)23(29)12-6-7-13-27-26(33)34-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,17,22-23H,6-7,12-16H2,1H3,(H,27,33)(H,28,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyKKHCXYAUHWPFGV-SBUREZEXSA-N
XLogP2.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.97
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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Related Compounds

2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171639812
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
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-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
2-(2,5-dioxopyrrolidin-1-yl)-8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
CID 174986792

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid (CID 59445953) is 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid is CN1C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid?
The InChIKey is KKHCXYAUHWPFGV-SBUREZEXSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-29-15-17(14-24(30)31)28-25(32)23(29)12-6-7-13-27-26(33)34-16-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,17,22-23H,6-7,12-16H2,1H3,(H,27,33)(H,28,32)(H,30,31)/t17-,23-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid?
2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 59445953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).