(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid

C21H23NO4 — CID 139831866

IUPAC(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@](N)(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C21H23NO4/c1-3-13(2)21(22,19(23)24)20(25)26-12-15-8-6-10-17-16-9-5-4-7-14(16)11-18(15)17/h4-10,13H,3,11-12,22H2,1-2H3,(H,23,24)/t13-,21-/m0/s1
InChIKeyTVJVVKWHPJJWMG-ZSEKCTLFSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds6

About (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid

(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid (PubChem CID 139831866) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
PubChem CID139831866
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@](N)(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C21H23NO4/c1-3-13(2)21(22,19(23)24)20(25)26-12-15-8-6-10-17-16-9-5-4-7-14(16)11-18(15)17/h4-10,13H,3,11-12,22H2,1-2H3,(H,23,24)/t13-,21-/m0/s1
InChIKeyTVJVVKWHPJJWMG-ZSEKCTLFSA-N
XLogP3.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
2,2-diamino-3-(9H-fluoren-1-ylmethoxycarbonyl)heptanedioic acid
CID 174973010
9H-fluoren-1-ylmethyl 2-chlorohexanoate
CID 175075714
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
ethyl 2-[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-2-methylpropanoate
CID 175450580
1-(propan-2-yloxymethyl)-9H-fluorene
CID 58283334
1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160
9H-fluoren-1-ylmethyl 3-phenylprop-2-enoate
CID 152662857
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 87881323
9H-fluoren-1-ylmethyl 2,5-dioxopyrrolidine-1-carboxylate
CID 70186299

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid (CID 139831866) is (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid is CC[C@H](C)[C@](N)(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid?
The InChIKey is TVJVVKWHPJJWMG-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-13(2)21(22,19(23)24)20(25)26-12-15-8-6-10-17-16-9-5-4-7-14(16)11-18(15)17/h4-10,13H,3,11-12,22H2,1-2H3,(H,23,24)/t13-,21-/m0/s1.
What are the key properties of (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid?
(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid is sourced from PubChem (CID 139831866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).