(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid

C21H21NO6 — CID 69296136

IUPAC(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
SMILESC[C@@H](CC(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO6/c1-12(10-18(23)24)19(20(25)26)22-21(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17,19H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t12-,19-/m0/s1
InChIKeyFNYBBLFLPDDSHV-BUXKBTBVSA-N
MW383.40 g/mol
LogP3.09
Rot. Bonds7

About (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid (PubChem CID 69296136) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
PubChem CID69296136
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
SMILESC[C@@H](CC(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO6/c1-12(10-18(23)24)19(20(25)26)22-21(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17,19H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t12-,19-/m0/s1
InChIKeyFNYBBLFLPDDSHV-BUXKBTBVSA-N
XLogP3.09
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxysulfanyloxybutanoic acid
CID 175695247
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid?
The IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid (CID 69296136) is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid.
What is the SMILES notation for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid?
The canonical SMILES for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid is C[C@@H](CC(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid?
The InChIKey is FNYBBLFLPDDSHV-BUXKBTBVSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12(10-18(23)24)19(20(25)26)22-21(27)28-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17,19H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t12-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid?
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid has a molecular weight of 383.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid is sourced from PubChem (CID 69296136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).