(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid

C21H22N2O5 — CID 7010013

IUPAC(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
SMILESNC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1
InChIKeyGMXKYUGMPJITQT-ZDUSSCGKSA-N
MW382.42 g/mol
LogP2.63
Rot. Bonds8

About (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid

(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid (PubChem CID 7010013) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
PubChem CID7010013
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
SMILESNC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1
InChIKeyGMXKYUGMPJITQT-ZDUSSCGKSA-N
XLogP2.63
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51340618
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094

Frequently Asked Questions

What is the IUPAC name of (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid?
The IUPAC name of (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid (CID 7010013) is (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid.
What is the SMILES notation for (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid?
The canonical SMILES for (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid is NC(=O)CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid?
The InChIKey is GMXKYUGMPJITQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid?
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid is sourced from PubChem (CID 7010013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).