[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid

C22H24N2O5 — CID 171600883

IUPAC[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-3-13(2)19(23-21(26)27)20(25)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,26,27)(H,24,25,28)/t13-,19-/m0/s1
InChIKeyMHVMQRUAXLOBKR-DJJJIMSYSA-N
MW396.44 g/mol
LogP3.73
Rot. Bonds6

About [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 171600883) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID171600883
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-3-13(2)19(23-21(26)27)20(25)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,26,27)(H,24,25,28)/t13-,19-/m0/s1
InChIKeyMHVMQRUAXLOBKR-DJJJIMSYSA-N
XLogP3.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
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,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 68794126
(3S,4S)-3-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-4-methyl-2-oxohexanoic acid
CID 171600884
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 171600883) is [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is MHVMQRUAXLOBKR-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-13(2)19(23-21(26)27)20(25)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,26,27)(H,24,25,28)/t13-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 396.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 171600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).