(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid

C19H16N2O4 — CID 172753263

IUPAC(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
SMILESC[C@](NC#N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-19(17(22)23,21-11-20)18(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16,21H,10H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKRAQTQXHMZKURX-IBGZPJMESA-N
MW336.35 g/mol
LogP2.26
Rot. Bonds5

About (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid

(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid (PubChem CID 172753263) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
PubChem CID172753263
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
SMILESC[C@](NC#N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H16N2O4/c1-19(17(22)23,21-11-20)18(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16,21H,10H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKRAQTQXHMZKURX-IBGZPJMESA-N
XLogP2.26
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
CID 175844377
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
CID 161425763
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
CID 170897094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid (CID 172753263) is (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid is C[C@](NC#N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid?
The InChIKey is KRAQTQXHMZKURX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N2O4/c1-19(17(22)23,21-11-20)18(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16,21H,10H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid?
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 172753263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).