2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid

C24H25N3O6 — CID 171639812

IUPAC2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC1=O
InChIInChI=1S/C24H25N3O6/c28-21(29)12-20-23(31)26-19(22(30)27-20)10-5-11-25-24(32)33-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,25,32)(H,26,31)(H,27,30)(H,28,29)/t19-,20-/m1/s1
InChIKeyLTVTUKFDFJJNNX-WOJBJXKFSA-N
MW451.48 g/mol
LogP1.76
Rot. Bonds8

About 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid

2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 171639812) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID171639812
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC1=O
InChIInChI=1S/C24H25N3O6/c28-21(29)12-20-23(31)26-19(22(30)27-20)10-5-11-25-24(32)33-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,25,32)(H,26,31)(H,27,30)(H,28,29)/t19-,20-/m1/s1
InChIKeyLTVTUKFDFJJNNX-WOJBJXKFSA-N
XLogP1.76
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[(8S)-7,10-dioxo-6,9-diazaspiro[4.5]decan-8-yl]propyl]carbamate
CID 152674545
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid
CID 59445953
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
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
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid (CID 171639812) is 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)C[C@H]1NC(=O)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC1=O.
What is the InChIKey of 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is LTVTUKFDFJJNNX-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H25N3O6/c28-21(29)12-20-23(31)26-19(22(30)27-20)10-5-11-25-24(32)33-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,25,32)(H,26,31)(H,27,30)(H,28,29)/t19-,20-/m1/s1.
What are the key properties of 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 171639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).