(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid

C22H24N2O5 — CID 171600884

IUPAC(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid
SMILESCC[C@H](C)[C@H](NNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(=O)O
InChIInChI=1S/C22H24N2O5/c1-3-13(2)19(20(25)21(26)27)23-24-22(28)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19,23H,3,12H2,1-2H3,(H,24,28)(H,26,27)/t13-,19-/m0/s1
InChIKeyWSDHSIOCMWFJIC-DJJJIMSYSA-N
MW396.44 g/mol
LogP3.10
Rot. Bonds8

About (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid

(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid (PubChem CID 171600884) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid
PubChem CID171600884
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid
SMILESCC[C@H](C)[C@H](NNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(=O)O
InChIInChI=1S/C22H24N2O5/c1-3-13(2)19(20(25)21(26)27)23-24-22(28)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19,23H,3,12H2,1-2H3,(H,24,28)(H,26,27)/t13-,19-/m0/s1
InChIKeyWSDHSIOCMWFJIC-DJJJIMSYSA-N
XLogP3.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
9H-fluoren-9-ylmethyl N-[[(2S)-1-amino-1-oxopropan-2-yl]amino]carbamate
CID 143718810
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid;1H-pyridin-2-one
CID 70089356
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035
9H-fluoren-9-ylmethyl N-(2-methylpropylamino)carbamate
CID 71291392
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid?
The IUPAC name of (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid (CID 171600884) is (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid.
What is the SMILES notation for (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid?
The canonical SMILES for (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid is CC[C@H](C)[C@H](NNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(=O)O.
What is the InChIKey of (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid?
The InChIKey is WSDHSIOCMWFJIC-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-13(2)19(20(25)21(26)27)23-24-22(28)29-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19,23H,3,12H2,1-2H3,(H,24,28)(H,26,27)/t13-,19-/m0/s1.
What are the key properties of (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid?
(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid has a molecular weight of 396.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid is sourced from PubChem (CID 171600884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).